4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride

C69H56Cl9F5IN12O11P — CID 160585943

IUPAC4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride
SMILESCCO.COC(=O)C1COCC1=O.Cc1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1COC2.Fc1ccc(Cl)cc1-c1nc(Cl)c2c(n1)COC2.Fc1ccc(Cl)cc1-c1nc(I)c2c(n1)COC2.O=P(Cl)(Cl)Cl.O=c1[nH]c(-c2cc(Cl)ccc2F)nc2c1COC2.[H]/N=C(\N)c1cc(Cl)ccc1F
InChIInChI=1S/C18H14ClFN4O.C12H7Cl2FN2O.C12H7ClFIN2O.C12H8ClFN2O2.C7H6ClFN2.C6H8O4.C2H6O.Cl3OP/c1-10-7-21-5-4-15(10)22-18-13-8-25-9-16(13)23-17(24-18)12-6-11(19)2-3-14(12)20;13-6-1-2-9(15)7(3-6)12-16-10-5-18-4-8(10)11(14)17-12;13-6-1-2-9(14)7(3-6)12-16-10-5-18-4-8(10)11(15)17-12;13-6-1-2-9(14)7(3-6)11-15-10-5-18-4-8(10)12(17)16-11;8-4-1-2-6(9)5(3-4)7(10)11;1-9-6(8)4-2-10-3-5(4)7;1-2-3;1-5(2,3)4/h2-7H,8-9H2,1H3,(H,21,22,23,24);2*1-3H,4-5H2;1-3H,4-5H2,(H,15,16,17);1-3H,(H3,10,11);4H,2-3H2,1H3;3H,2H2,1H3;
InChIKeyRCJSTCMBXLPWKO-UHFFFAOYSA-N
MW1801.22 g/mol
LogP17.81
Rot. Bonds8

About 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride

4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride (PubChem CID 160585943) has the molecular formula C69H56Cl9F5IN12O11P and a molecular weight of 1801.22 g/mol. Its IUPAC name is 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride.

Molecular Properties

Compound Name4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride
PubChem CID160585943
Molecular FormulaC69H56Cl9F5IN12O11P
Molecular Weight1801.22 g/mol
Exact Mass1796.01
IUPAC Name4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride
SMILESCCO.COC(=O)C1COCC1=O.Cc1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1COC2.Fc1ccc(Cl)cc1-c1nc(Cl)c2c(n1)COC2.Fc1ccc(Cl)cc1-c1nc(I)c2c(n1)COC2.O=P(Cl)(Cl)Cl.O=c1[nH]c(-c2cc(Cl)ccc2F)nc2c1COC2.[H]/N=C(\N)c1cc(Cl)ccc1F
InChIInChI=1S/C18H14ClFN4O.C12H7Cl2FN2O.C12H7ClFIN2O.C12H8ClFN2O2.C7H6ClFN2.C6H8O4.C2H6O.Cl3OP/c1-10-7-21-5-4-15(10)22-18-13-8-25-9-16(13)23-17(24-18)12-6-11(19)2-3-14(12)20;13-6-1-2-9(15)7(3-6)12-16-10-5-18-4-8(10)11(14)17-12;13-6-1-2-9(14)7(3-6)12-16-10-5-18-4-8(10)11(15)17-12;13-6-1-2-9(14)7(3-6)11-15-10-5-18-4-8(10)12(17)16-11;8-4-1-2-6(9)5(3-4)7(10)11;1-9-6(8)4-2-10-3-5(4)7;1-2-3;1-5(2,3)4/h2-7H,8-9H2,1H3,(H,21,22,23,24);2*1-3H,4-5H2;1-3H,4-5H2,(H,15,16,17);1-3H,(H3,10,11);4H,2-3H2,1H3;3H,2H2,1H3;
InChIKeyRCJSTCMBXLPWKO-UHFFFAOYSA-N
XLogP17.81
TPSA324.70 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.22
LogP ≤ 517.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride?
The IUPAC name of 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride (CID 160585943) is 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride.
What is the SMILES notation for 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride?
The canonical SMILES for 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride is CCO.COC(=O)C1COCC1=O.Cc1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1COC2.Fc1ccc(Cl)cc1-c1nc(Cl)c2c(n1)COC2.Fc1ccc(Cl)cc1-c1nc(I)c2c(n1)COC2.O=P(Cl)(Cl)Cl.O=c1[nH]c(-c2cc(Cl)ccc2F)nc2c1COC2.[H]/N=C(\N)c1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride?
The InChIKey is RCJSTCMBXLPWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O.C12H7Cl2FN2O.C12H7ClFIN2O.C12H8ClFN2O2.C7H6ClFN2.C6H8O4.C2H6O.Cl3OP/c1-10-7-21-5-4-15(10)22-18-13-8-25-9-16(13)23-17(24-18)12-6-11(19)2-3-14(12)20;13-6-1-2-9(15)7(3-6)12-16-10-5-18-4-8(10)11(14)17-12;13-6-1-2-9(14)7(3-6)12-16-10-5-18-4-8(10)11(15)17-12;13-6-1-2-9(14)7(3-6)11-15-10-5-18-4-8(10)12(17)16-11;8-4-1-2-6(9)5(3-4)7(10)11;1-9-6(8)4-2-10-3-5(4)7;1-2-3;1-5(2,3)4/h2-7H,8-9H2,1H3,(H,21,22,23,24);2*1-3H,4-5H2;1-3H,4-5H2,(H,15,16,17);1-3H,(H3,10,11);4H,2-3H2,1H3;3H,2H2,1H3;.
What are the key properties of 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride?
4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride has a molecular weight of 1801.22 g/mol, XLogP of 17.81, 8 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-chloro-2-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine;5-chloro-2-fluorobenzenecarboximidamide;2-(5-chloro-2-fluorophenyl)-5,7-dihydro-3H-furo[3,4-d]pyrimidin-4-one;2-(5-chloro-2-fluorophenyl)-4-iodo-5,7-dihydrofuro[3,4-d]pyrimidine;2-(5-chloro-2-fluorophenyl)-N-(3-methyl-4-pyridinyl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine;ethanol;methyl 4-oxooxolane-3-carboxylate;phosphoryl trichloride is sourced from PubChem (CID 160585943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).