2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride
C99H75BrCl5F15N11O20P — CID 161395967
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride
SMILESCCOC(=O)c1c(C=O)nc(OC)nc1-c1ccc(C)o1.COc1nc(-c2ccc(C)o2)c2c(n1)C(Cc1ccccc1C(F)(F)F)OC2=O.Cc1ccc(-c2nc(=O)[nH]c3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(Cl)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cl.FC(F)(F)c1ccccc1CBr.O=P(Cl)(Cl)Cl
InChIInChI=1S/C20H15F3N2O4.C19H12ClF3N2O3.C19H14F3N3O3.C19H13F3N2O4.C14H14N2O5.C8H6BrF3.Cl3OP.ClH/c1-10-7-8-13(28-10)16-15-17(25-19(24-16)27-2)14(29-18(15)26)9-11-5-3-4-6-12(11)20(21,22)23;1-9-6-7-12(27-9)15-14-16(25-18(20)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(21,22)23;1-9-6-7-12(27-9)15-14-16(25-18(23)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(20,21)22;1-9-6-7-12(27-9)15-14-16(24-18(26)23-15)13(28-17(14)25)8-10-4-2-3-5-11(10)19(20,21)22;1-4-20-13(18)11-9(7-17)15-14(19-3)16-12(11)10-6-5-8(2)21-10;9-5-6-3-1-2-4-7(6)8(10,11)12;1-5(2,3)4;/h3-8,14H,9H2,1-2H3;2-7,13H,8H2,1H3;2-7,13H,8H2,1H3,(H2,23,24,25);2-7,13H,8H2,1H3,(H,23,24,26);5-7H,4H2,1-3H3;1-4H,5H2;;1H
InChIKeyVGWRANJRJKPRPN-UHFFFAOYSA-N
MW2311.86 g/mol
LogP26.49
Rot. Bonds19
About 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride
2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride (PubChem CID 161395967) has the molecular formula C99H75BrCl5F15N11O20P and a molecular weight of 2311.86 g/mol. Its IUPAC name is 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride.
Molecular Properties
| Compound Name | 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride |
|---|---|
| PubChem CID | 161395967 |
| Molecular Formula | C99H75BrCl5F15N11O20P |
| Molecular Weight | 2311.86 g/mol |
| Exact Mass | 2307.23 |
| IUPAC Name | 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride |
| SMILES | CCOC(=O)c1c(C=O)nc(OC)nc1-c1ccc(C)o1.COc1nc(-c2ccc(C)o2)c2c(n1)C(Cc1ccccc1C(F)(F)F)OC2=O.Cc1ccc(-c2nc(=O)[nH]c3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(Cl)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cl.FC(F)(F)c1ccccc1CBr.O=P(Cl)(Cl)Cl |
| InChI | InChI=1S/C20H15F3N2O4.C19H12ClF3N2O3.C19H14F3N3O3.C19H13F3N2O4.C14H14N2O5.C8H6BrF3.Cl3OP.ClH/c1-10-7-8-13(28-10)16-15-17(25-19(24-16)27-2)14(29-18(15)26)9-11-5-3-4-6-12(11)20(21,22)23;1-9-6-7-12(27-9)15-14-16(25-18(20)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(21,22)23;1-9-6-7-12(27-9)15-14-16(25-18(23)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(20,21)22;1-9-6-7-12(27-9)15-14-16(24-18(26)23-15)13(28-17(14)25)8-10-4-2-3-5-11(10)19(20,21)22;1-4-20-13(18)11-9(7-17)15-14(19-3)16-12(11)10-6-5-8(2)21-10;9-5-6-3-1-2-4-7(6)8(10,11)12;1-5(2,3)4;/h3-8,14H,9H2,1-2H3;2-7,13H,8H2,1H3;2-7,13H,8H2,1H3,(H2,23,24,25);2-7,13H,8H2,1H3,(H,23,24,26);5-7H,4H2,1-3H3;1-4H,5H2;;1H |
| InChIKey | VGWRANJRJKPRPN-UHFFFAOYSA-N |
| XLogP | 26.49 |
| TPSA | 424.69 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 152 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2311.86 |
| LogP ≤ 5 | 26.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride?
The IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride (CID 161395967) is 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride.
What is the SMILES notation for 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride?
The canonical SMILES for 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride is CCOC(=O)c1c(C=O)nc(OC)nc1-c1ccc(C)o1.COc1nc(-c2ccc(C)o2)c2c(n1)C(Cc1ccccc1C(F)(F)F)OC2=O.Cc1ccc(-c2nc(=O)[nH]c3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(Cl)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cc1ccc(-c2nc(N)nc3c2C(=O)OC3Cc2ccccc2C(F)(F)F)o1.Cl.FC(F)(F)c1ccccc1CBr.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride?
The InChIKey is VGWRANJRJKPRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4.C19H12ClF3N2O3.C19H14F3N3O3.C19H13F3N2O4.C14H14N2O5.C8H6BrF3.Cl3OP.ClH/c1-10-7-8-13(28-10)16-15-17(25-19(24-16)27-2)14(29-18(15)26)9-11-5-3-4-6-12(11)20(21,22)23;1-9-6-7-12(27-9)15-14-16(25-18(20)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(21,22)23;1-9-6-7-12(27-9)15-14-16(25-18(23)24-15)13(28-17(14)26)8-10-4-2-3-5-11(10)19(20,21)22;1-9-6-7-12(27-9)15-14-16(24-18(26)23-15)13(28-17(14)25)8-10-4-2-3-5-11(10)19(20,21)22;1-4-20-13(18)11-9(7-17)15-14(19-3)16-12(11)10-6-5-8(2)21-10;9-5-6-3-1-2-4-7(6)8(10,11)12;1-5(2,3)4;/h3-8,14H,9H2,1-2H3;2-7,13H,8H2,1H3;2-7,13H,8H2,1H3,(H2,23,24,25);2-7,13H,8H2,1H3,(H,23,24,26);5-7H,4H2,1-3H3;1-4H,5H2;;1H.
What are the key properties of 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride?
2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride has a molecular weight of 2311.86 g/mol, XLogP of 26.49, 19 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;1-(bromomethyl)-2-(trifluoromethyl)benzene;2-chloro-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;ethyl 4-formyl-2-methoxy-6-(5-methylfuran-2-yl)pyrimidine-5-carboxylate;2-methoxy-4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-7H-furo[3,4-d]pyrimidin-5-one;4-(5-methylfuran-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-1,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione;phosphoryl trichloride;hydrochloride is sourced from PubChem (CID 161395967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161395967 — identifiers, structure, computed properties (public domain)
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