5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine

C19H17ClN6O — CID 11417648

IUPAC5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2nc(-c3ccc(Cl)cc3)n(O)c2c1
InChIInChI=1S/C19H17ClN6O/c1-2-13-16(17(21)25-19(22)24-13)11-5-8-14-15(9-11)26(27)18(23-14)10-3-6-12(20)7-4-10/h3-9,27H,2H2,1H3,(H4,21,22,24,25)
InChIKeyCPQLLYKZRWYEOF-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.78
Rot. Bonds3

About 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine

5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11417648) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11417648
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc2nc(-c3ccc(Cl)cc3)n(O)c2c1
InChIInChI=1S/C19H17ClN6O/c1-2-13-16(17(21)25-19(22)24-13)11-5-8-14-15(9-11)26(27)18(23-14)10-3-6-12(20)7-4-10/h3-9,27H,2H2,1H3,(H4,21,22,24,25)
InChIKeyCPQLLYKZRWYEOF-UHFFFAOYSA-N
XLogP3.78
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-5-[3-hydroxy-2-(4-methylphenyl)benzimidazol-5-yl]pyrimidine-2,4-diamine
CID 11314395
5-[2-(3,4-dichlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
CID 11452730
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-methylmethanamine
CID 168990564
5-(4-chlorophenyl)-4,6-diethylpyrimidin-2-amine
CID 25099412
4-(6-ethyl-1-hydroxybenzimidazol-2-yl)aniline
CID 91426634
5-[4-chloro-3-[(4-chlorophenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
CID 134112066
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CID 70020180
5-(2,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine
CID 10902094
2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine
CID 83813225
5-(4-chlorophenyl)-6-ethyl-2-ethylsulfanylpyrimidin-4-amine
CID 24670027
6-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10265764

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine (CID 11417648) is 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc2nc(-c3ccc(Cl)cc3)n(O)c2c1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is CPQLLYKZRWYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-2-13-16(17(21)25-19(22)24-13)11-5-8-14-15(9-11)26(27)18(23-14)10-3-6-12(20)7-4-10/h3-9,27H,2H2,1H3,(H4,21,22,24,25).
What are the key properties of 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine?
5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 380.84 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11417648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).