2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C38H27ClF8N12 — CID 158549364

IUPAC2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc(Cl)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)c(F)c2)n1.Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13ClF4N6.C19H14F4N6/c1-9-26-14-5-2-10(20)6-15(14)30(9)18-28-16(25)8-17(29-18)27-11-3-4-12(13(21)7-11)19(22,23)24;1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-12-8-6-11(7-9-12)19(21,22)23/h2-8H,1H3,(H3,25,27,28,29);2-9H,1H3,(H3,24,26,27,28)
InChIKeyHPNFQEYWBLBORB-UHFFFAOYSA-N
MW839.15 g/mol
LogP9.87
Rot. Bonds6

About 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 158549364) has the molecular formula C38H27ClF8N12 and a molecular weight of 839.15 g/mol. Its IUPAC name is 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID158549364
Molecular FormulaC38H27ClF8N12
Molecular Weight839.15 g/mol
Exact Mass838.20
IUPAC Name2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2ccc(Cl)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)c(F)c2)n1.Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13ClF4N6.C19H14F4N6/c1-9-26-14-5-2-10(20)6-15(14)30(9)18-28-16(25)8-17(29-18)27-11-3-4-12(13(21)7-11)19(22,23)24;1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-12-8-6-11(7-9-12)19(21,22)23/h2-8H,1H3,(H3,25,27,28,29);2-9H,1H3,(H3,24,26,27,28)
InChIKeyHPNFQEYWBLBORB-UHFFFAOYSA-N
XLogP9.87
TPSA163.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.15
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 158549364) is 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc2ccc(Cl)cc2n1-c1nc(N)cc(Nc2ccc(C(F)(F)F)c(F)c2)n1.Cc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is HPNFQEYWBLBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N6.C19H14F4N6/c1-9-26-14-5-2-10(20)6-15(14)30(9)18-28-16(25)8-17(29-18)27-11-3-4-12(13(21)7-11)19(22,23)24;1-10-25-13-4-2-3-5-14(13)29(10)18-27-16(24)15(20)17(28-18)26-12-8-6-11(7-9-12)19(21,22)23/h2-8H,1H3,(H3,25,27,28,29);2-9H,1H3,(H3,24,26,27,28).
What are the key properties of 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 839.15 g/mol, XLogP of 9.87, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylbenzimidazol-1-yl)-4-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 158549364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).