1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride

C77H83Br3Cl2F9N13O15 — CID 159830559

IUPAC1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride
SMILESBrCc1ccc(CBr)cc1.CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.CNC.Cl.Cl.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C26H28F3N5O5.C24H22BrF3N4O5.C17H16F3N3O5.C8H8Br2.C2H7N.2ClH/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28;1-22-14-12(15(25)23(16(22)26)6-3-7-24)9-13(21-14)27-10-4-2-5-11(8-10)28-17(18,19)20;9-5-7-1-2-8(6-10)4-3-7;1-3-2;;/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3;2,4-9,12,33H,3,10-11,13-14H2,1H3;2,4-5,8,24H,3,6-7,9H2,1H3;1-4H,5-6H2;3H,1-2H3;2*1H
InChIKeyCIJAUCBEPYKFQL-UHFFFAOYSA-N
MW1912.19 g/mol
LogP12.64
Rot. Bonds26

About 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride

1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride (PubChem CID 159830559) has the molecular formula C77H83Br3Cl2F9N13O15 and a molecular weight of 1912.19 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride
PubChem CID159830559
Molecular FormulaC77H83Br3Cl2F9N13O15
Molecular Weight1912.19 g/mol
Exact Mass1907.29
IUPAC Name1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride
SMILESBrCc1ccc(CBr)cc1.CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.CNC.Cl.Cl.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2
InChIInChI=1S/C26H28F3N5O5.C24H22BrF3N4O5.C17H16F3N3O5.C8H8Br2.C2H7N.2ClH/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28;1-22-14-12(15(25)23(16(22)26)6-3-7-24)9-13(21-14)27-10-4-2-5-11(8-10)28-17(18,19)20;9-5-7-1-2-8(6-10)4-3-7;1-3-2;;/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3;2,4-9,12,33H,3,10-11,13-14H2,1H3;2,4-5,8,24H,3,6-7,9H2,1H3;1-4H,5-6H2;3H,1-2H3;2*1H
InChIKeyCIJAUCBEPYKFQL-UHFFFAOYSA-N
XLogP12.64
TPSA311.34 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.19
LogP ≤ 512.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride?
The IUPAC name of 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride (CID 159830559) is 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride.
What is the SMILES notation for 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride?
The canonical SMILES for 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride is BrCc1ccc(CBr)cc1.CN(C)Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.CNC.Cl.Cl.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(CBr)cc1.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Oc1cccc(OC(F)(F)F)c1)=N2.
What is the InChIKey of 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride?
The InChIKey is CIJAUCBEPYKFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5.C24H22BrF3N4O5.C17H16F3N3O5.C8H8Br2.C2H7N.2ClH/c1-31(2)15-17-8-10-18(11-9-17)16-34-21-22(32(3)25(37)33(23(21)36)12-5-13-35)30-24(34)38-19-6-4-7-20(14-19)39-26(27,28)29;1-30-20-19(21(34)31(23(30)35)10-3-11-33)32(14-16-8-6-15(13-25)7-9-16)22(29-20)36-17-4-2-5-18(12-17)37-24(26,27)28;1-22-14-12(15(25)23(16(22)26)6-3-7-24)9-13(21-14)27-10-4-2-5-11(8-10)28-17(18,19)20;9-5-7-1-2-8(6-10)4-3-7;1-3-2;;/h4,6-11,14,35H,5,12-13,15-16H2,1-3H3;2,4-9,12,33H,3,10-11,13-14H2,1H3;2,4-5,8,24H,3,6-7,9H2,1H3;1-4H,5-6H2;3H,1-2H3;2*1H.
What are the key properties of 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride?
1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride has a molecular weight of 1912.19 g/mol, XLogP of 12.64, 26 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)benzene;7-[[4-(bromomethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;N-methylmethanamine;dihydrochloride is sourced from PubChem (CID 159830559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).