2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine

C37H32ClF3N12O — CID 160664690

IUPAC2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)cc(-n3c(C)nc4ccc(F)cc43)n2)cc1F.Cc1nc2ccc(F)cc2n1C1=CC(N)=NC(N)(c2cccc(Cl)c2)N1
InChIInChI=1S/C19H16F2N6O.C18H16ClFN6/c1-10-23-14-5-3-11(20)7-15(14)27(10)18-9-17(22)25-19(26-18)24-12-4-6-16(28-2)13(21)8-12;1-10-23-14-6-5-13(20)8-15(14)26(10)17-9-16(21)24-18(22,25-17)11-3-2-4-12(19)7-11/h3-9H,1-2H3,(H3,22,24,25,26);2-9,25H,22H2,1H3,(H2,21,24)
InChIKeyRMDCWCGMSSEDLD-UHFFFAOYSA-N
MW753.19 g/mol
LogP6.40
Rot. Bonds6

About 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine

2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine (PubChem CID 160664690) has the molecular formula C37H32ClF3N12O and a molecular weight of 753.19 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine
PubChem CID160664690
Molecular FormulaC37H32ClF3N12O
Molecular Weight753.19 g/mol
Exact Mass752.25
IUPAC Name2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)cc(-n3c(C)nc4ccc(F)cc43)n2)cc1F.Cc1nc2ccc(F)cc2n1C1=CC(N)=NC(N)(c2cccc(Cl)c2)N1
InChIInChI=1S/C19H16F2N6O.C18H16ClFN6/c1-10-23-14-5-3-11(20)7-15(14)27(10)18-9-17(22)25-19(26-18)24-12-4-6-16(28-2)13(21)8-12;1-10-23-14-6-5-13(20)8-15(14)26(10)17-9-16(21)24-18(22,25-17)11-3-2-4-12(19)7-11/h3-9H,1-2H3,(H3,22,24,25,26);2-9,25H,22H2,1H3,(H2,21,24)
InChIKeyRMDCWCGMSSEDLD-UHFFFAOYSA-N
XLogP6.40
TPSA185.13 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.19
LogP ≤ 56.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(4-methoxyphenyl)-5,7-dimethylimidazo[1,2-a]pyrimidin-3-amine
CID 53301189
5-chloro-2-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]-1H-indole
CID 155562954
7-Chloro-4-[1-(4-methoxyphenyl)-4,5-diphenylimidazol-2-yl]tetrazolo[1,5-a]quinoline
CID 145978237
2-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-phenoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 25120522
3-chloro-5-(6-fluoro-1-propylbenzimidazol-2-yl)-N-(4-methoxyphenyl)pyridin-2-amine
CID 68721320
1-[1-(2-Chlorophenyl)-8-fluoro-3-methylimidazo[1,5-a]quinoxalin-4-yl]-2-(8-methoxy-3-methyl-1-propylimidazo[1,5-a]quinoxalin-4-yl)hydrazine
CID 68737225
2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 74766712
2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 74766714
4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 74766786
2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 74767018
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 74767020
4-N-[4-(difluoromethoxy)phenyl]-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
CID 74767021

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine (CID 160664690) is 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine is COc1ccc(Nc2nc(N)cc(-n3c(C)nc4ccc(F)cc43)n2)cc1F.Cc1nc2ccc(F)cc2n1C1=CC(N)=NC(N)(c2cccc(Cl)c2)N1.
What is the InChIKey of 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
The InChIKey is RMDCWCGMSSEDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O.C18H16ClFN6/c1-10-23-14-5-3-11(20)7-15(14)27(10)18-9-17(22)25-19(26-18)24-12-4-6-16(28-2)13(21)8-12;1-10-23-14-6-5-13(20)8-15(14)26(10)17-9-16(21)24-18(22,25-17)11-3-2-4-12(19)7-11/h3-9H,1-2H3,(H3,22,24,25,26);2-9,25H,22H2,1H3,(H2,21,24).
What are the key properties of 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine?
2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine has a molecular weight of 753.19 g/mol, XLogP of 6.40, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;2-N-(3-fluoro-4-methoxyphenyl)-6-(6-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160664690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).