2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one

C22H32N4O2 — CID 142517752

IUPAC2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1ncc2c(=O)n(C3CCOCC3)cc(C3CCCCC3)c2n1
InChIInChI=1S/C22H32N4O2/c1-2-3-11-23-22-24-14-18-20(25-22)19(16-7-5-4-6-8-16)15-26(21(18)27)17-9-12-28-13-10-17/h14-17H,2-13H2,1H3,(H,23,24,25)
InChIKeyDGDKFHVNOCXSOZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.40
Rot. Bonds6

About 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one

2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 142517752) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one
PubChem CID142517752
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one
SMILESCCCCNc1ncc2c(=O)n(C3CCOCC3)cc(C3CCCCC3)c2n1
InChIInChI=1S/C22H32N4O2/c1-2-3-11-23-22-24-14-18-20(25-22)19(16-7-5-4-6-8-16)15-26(21(18)27)17-9-12-28-13-10-17/h14-17H,2-13H2,1H3,(H,23,24,25)
InChIKeyDGDKFHVNOCXSOZ-UHFFFAOYSA-N
XLogP4.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-hexyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 58355353
4-[4-[(3-methoxypropanoylamino)methyl]phenyl]-N,N-dimethylpyrimidine-5-carboxamide
CID 46955796
5-(1-Oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4-phenyl-2-pyrimidinamine
CID 56871035
2-amino-4-phenyl-N-(4-piperidin-1-yloxolan-3-yl)pyrimidine-5-carboxamide
CID 171359226
N-cyclohexyl-4-(2-fluorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 11574532
4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 59421131
N-benzyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 59421142
N-butan-2-yl-4-(2-fluorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 59421162
N-cyclohexyl-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-N-methylpyrimidine-5-carboxamide
CID 59421169
[2-(Cyclohexylmethylamino)-4-(2-fluorophenyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 59421187
N-butyl-4-(2-fluorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 59421255
N-ethyl-4-(2-fluorophenyl)-2-(3-methoxypropylamino)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 59421287

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one (CID 142517752) is 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one is CCCCNc1ncc2c(=O)n(C3CCOCC3)cc(C3CCCCC3)c2n1.
What is the InChIKey of 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is DGDKFHVNOCXSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-2-3-11-23-22-24-14-18-20(25-22)19(16-7-5-4-6-8-16)15-26(21(18)27)17-9-12-28-13-10-17/h14-17H,2-13H2,1H3,(H,23,24,25).
What are the key properties of 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one?
2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 384.52 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-8-cyclohexyl-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 142517752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).