2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one

C24H29FN4O2 — CID 137419962

IUPAC2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1ncc2c(=O)n(Cc3ccc(F)cc3)cc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C24H29FN4O2/c1-2-3-12-26-24-27-13-20-22(28-24)21(17-6-10-19(30)11-7-17)15-29(23(20)31)14-16-4-8-18(25)9-5-16/h4-5,8-9,13,15,17,19,30H,2-3,6-7,10-12,14H2,1H3,(H,26,27,28)
InChIKeyHAQGTIFOSUVTFK-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.21
Rot. Bonds7

About 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one

2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 137419962) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one
PubChem CID137419962
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1ncc2c(=O)n(Cc3ccc(F)cc3)cc(C3CCC(O)CC3)c2n1
InChIInChI=1S/C24H29FN4O2/c1-2-3-12-26-24-27-13-20-22(28-24)21(17-6-10-19(30)11-7-17)15-29(23(20)31)14-16-4-8-18(25)9-5-16/h4-5,8-9,13,15,17,19,30H,2-3,6-7,10-12,14H2,1H3,(H,26,27,28)
InChIKeyHAQGTIFOSUVTFK-UHFFFAOYSA-N
XLogP4.21
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one (CID 137419962) is 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one is CCCCNc1ncc2c(=O)n(Cc3ccc(F)cc3)cc(C3CCC(O)CC3)c2n1.
What is the InChIKey of 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is HAQGTIFOSUVTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-2-3-12-26-24-27-13-20-22(28-24)21(17-6-10-19(30)11-7-17)15-29(23(20)31)14-16-4-8-18(25)9-5-16/h4-5,8-9,13,15,17,19,30H,2-3,6-7,10-12,14H2,1H3,(H,26,27,28).
What are the key properties of 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one?
2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 424.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-6-[(4-fluorophenyl)methyl]-8-(4-hydroxycyclohexyl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 137419962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).