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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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).