2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one

C22H23N6O+ — CID 59366155

IUPAC2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-[n+]2ccn(-c3ccc(N)cc3)c2)nc2c1ccc(=O)n2C1CCCC1
InChIInChI=1S/C22H23N6O/c1-15-19-10-11-20(29)28(18-4-2-3-5-18)21(19)25-22(24-15)27-13-12-26(14-27)17-8-6-16(23)7-9-17/h6-14,18H,2-5,23H2,1H3/q+1
InChIKeyYKAXYMOPZMUAGS-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.86
Rot. Bonds3

About 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one

2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 59366155) has the molecular formula C22H23N6O+ and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID59366155
Molecular FormulaC22H23N6O+
Molecular Weight387.47 g/mol
Exact Mass387.19
IUPAC Name2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc(-[n+]2ccn(-c3ccc(N)cc3)c2)nc2c1ccc(=O)n2C1CCCC1
InChIInChI=1S/C22H23N6O/c1-15-19-10-11-20(29)28(18-4-2-3-5-18)21(19)25-22(24-15)27-13-12-26(14-27)17-8-6-16(23)7-9-17/h6-14,18H,2-5,23H2,1H3/q+1
InChIKeyYKAXYMOPZMUAGS-UHFFFAOYSA-N
XLogP2.86
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one (CID 59366155) is 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one is Cc1nc(-[n+]2ccn(-c3ccc(N)cc3)c2)nc2c1ccc(=O)n2C1CCCC1.
What is the InChIKey of 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YKAXYMOPZMUAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N6O/c1-15-19-10-11-20(29)28(18-4-2-3-5-18)21(19)25-22(24-15)27-13-12-26(14-27)17-8-6-16(23)7-9-17/h6-14,18H,2-5,23H2,1H3/q+1.
What are the key properties of 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one?
2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 387.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)imidazol-1-ium-1-yl]-8-cyclopentyl-4-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59366155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).