2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine

C37H31ClF2N12 — CID 157270699

IUPAC2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c(F)c(-n3c(C)nc4ccccc43)n2)cc1.Cc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C19H17FN6.C18H14ClFN6/c1-11-7-9-13(10-8-11)23-19-24-17(21)16(20)18(25-19)26-12(2)22-14-5-3-4-6-15(14)26;1-10-22-14-4-2-3-5-15(14)26(10)17-9-16(21)24-18(25-17)23-11-6-7-12(19)13(20)8-11/h3-10H,1-2H3,(H3,21,23,24,25);2-9H,1H3,(H3,21,23,24,25)
InChIKeyAYMQISSGOMNESH-UHFFFAOYSA-N
MW717.19 g/mol
LogP8.14
Rot. Bonds6

About 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine

2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine (PubChem CID 157270699) has the molecular formula C37H31ClF2N12 and a molecular weight of 717.19 g/mol. Its IUPAC name is 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
PubChem CID157270699
Molecular FormulaC37H31ClF2N12
Molecular Weight717.19 g/mol
Exact Mass716.25
IUPAC Name2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c(F)c(-n3c(C)nc4ccccc43)n2)cc1.Cc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C19H17FN6.C18H14ClFN6/c1-11-7-9-13(10-8-11)23-19-24-17(21)16(20)18(25-19)26-12(2)22-14-5-3-4-6-15(14)26;1-10-22-14-4-2-3-5-15(14)26(10)17-9-16(21)24-18(25-17)23-11-6-7-12(19)13(20)8-11/h3-10H,1-2H3,(H3,21,23,24,25);2-9H,1H3,(H3,21,23,24,25)
InChIKeyAYMQISSGOMNESH-UHFFFAOYSA-N
XLogP8.14
TPSA163.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.19
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Unesbulin
CID 74223469
3-(1H-benzimidazol-2-yl)-1-(4-chlorophenyl)-5-phenyl-pyrrol-2-amine
CID 71459696
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 135164615
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 135164617
N'-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-4-fluorobenzenecarboximidamide
CID 135165004
2-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(4-fluorophenyl)guanidine
CID 135165006
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 146257111
1-Benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole
CID 46225358
1-(4-chlorophenyl)-N-(3-(4-(3-fluorophenyl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-amine
CID 49865790
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N'-(4-fluorophenyl)piperazine-1-carboximidamide
CID 145982864
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea
CID 155523370
3-[1-(4-chlorophenyl)-4,5-diphenylimidazol-2-yl]-2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 122191976

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine (CID 157270699) is 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine is Cc1ccc(Nc2nc(N)c(F)c(-n3c(C)nc4ccccc43)n2)cc1.Cc1nc2ccccc2n1-c1cc(N)nc(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
The InChIKey is AYMQISSGOMNESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6.C18H14ClFN6/c1-11-7-9-13(10-8-11)23-19-24-17(21)16(20)18(25-19)26-12(2)22-14-5-3-4-6-15(14)26;1-10-22-14-4-2-3-5-15(14)26(10)17-9-16(21)24-18(25-17)23-11-6-7-12(19)13(20)8-11/h3-10H,1-2H3,(H3,21,23,24,25);2-9H,1H3,(H3,21,23,24,25).
What are the key properties of 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine?
2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine has a molecular weight of 717.19 g/mol, XLogP of 8.14, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chloro-3-fluorophenyl)-6-(2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157270699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).