2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine

C36H28ClF4N13O2 — CID 158347025

IUPAC2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1nc2cc(F)c(F)cc2n1-c1cc(N)nc(Nc2ccc([N+](=O)[O-])cc2)n1.Cc1nc2cc(F)c(F)cc2n1C1=CC(N)=NC(N)(c2cccc(Cl)c2)N1
InChIInChI=1S/C18H15ClF2N6.C18H13F2N7O2/c1-9-24-14-6-12(20)13(21)7-15(14)27(9)17-8-16(22)25-18(23,26-17)10-3-2-4-11(19)5-10;1-9-22-14-6-12(19)13(20)7-15(14)26(9)17-8-16(21)24-18(25-17)23-10-2-4-11(5-3-10)27(28)29/h2-8,26H,23H2,1H3,(H2,22,25);2-8H,1H3,(H3,21,23,24,25)
InChIKeyGRVXSQCPULGUBM-UHFFFAOYSA-N
MW786.15 g/mol
LogP6.44
Rot. Bonds6

About 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine

2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 158347025) has the molecular formula C36H28ClF4N13O2 and a molecular weight of 786.15 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID158347025
Molecular FormulaC36H28ClF4N13O2
Molecular Weight786.15 g/mol
Exact Mass785.21
IUPAC Name2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine
SMILESCc1nc2cc(F)c(F)cc2n1-c1cc(N)nc(Nc2ccc([N+](=O)[O-])cc2)n1.Cc1nc2cc(F)c(F)cc2n1C1=CC(N)=NC(N)(c2cccc(Cl)c2)N1
InChIInChI=1S/C18H15ClF2N6.C18H13F2N7O2/c1-9-24-14-6-12(20)13(21)7-15(14)27(9)17-8-16(22)25-18(23,26-17)10-3-2-4-11(19)5-10;1-9-22-14-6-12(19)13(20)7-15(14)26(9)17-8-16(21)24-18(25-17)23-10-2-4-11(5-3-10)27(28)29/h2-8,26H,23H2,1H3,(H2,22,25);2-8H,1H3,(H3,21,23,24,25)
InChIKeyGRVXSQCPULGUBM-UHFFFAOYSA-N
XLogP6.44
TPSA219.04 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.15
LogP ≤ 56.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

N-[4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 127050784
5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 90177151
5-fluoro-2-(2-methyl-6-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 90177243
5-fluoro-2-(2-methyl-5-nitrobenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 90178230
5-(3-Chlorophenyl)-6-(2-ethyl-6-fluorobenzimidazol-1-yl)pyrimidine-2,4-diamine
CID 117929284
5-(3-Chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine
CID 117929689
[1-[4-Amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
CID 123148523
[3-[4-Amino-5-fluoro-6-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
CID 123558574
[3-[4-Amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
CID 123815918
4-chloro-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine;ethane
CID 144800291
5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 154975212
4-(6-chloro-2-methylbenzimidazol-1-yl)-2-[4-(trifluoromethyl)anilino]-1H-pyrimidin-6-one;6-(6-chloro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 157269823

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine (CID 158347025) is 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine is Cc1nc2cc(F)c(F)cc2n1-c1cc(N)nc(Nc2ccc([N+](=O)[O-])cc2)n1.Cc1nc2cc(F)c(F)cc2n1C1=CC(N)=NC(N)(c2cccc(Cl)c2)N1.
What is the InChIKey of 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is GRVXSQCPULGUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N6.C18H13F2N7O2/c1-9-24-14-6-12(20)13(21)7-15(14)27(9)17-8-16(22)25-18(23,26-17)10-3-2-4-11(19)5-10;1-9-22-14-6-12(19)13(20)7-15(14)26(9)17-8-16(21)24-18(25-17)23-10-2-4-11(5-3-10)27(28)29/h2-8,26H,23H2,1H3,(H2,22,25);2-8H,1H3,(H3,21,23,24,25).
What are the key properties of 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine?
2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 786.15 g/mol, XLogP of 6.44, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-1H-pyrimidine-2,4-diamine;6-(5,6-difluoro-2-methylbenzimidazol-1-yl)-2-N-(4-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158347025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).