2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide

C22H37N5O — CID 144944262

IUPAC2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCC2CCCCC2)c(NC2CCCCC2)n1
InChIInChI=1S/C22H37N5O/c1-2-3-14-23-22-25-16-19(20(27-22)26-18-12-8-5-9-13-18)21(28)24-15-17-10-6-4-7-11-17/h16-18H,2-15H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyKKEPTXMUQBERSC-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.74
Rot. Bonds9

About 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide

2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide (PubChem CID 144944262) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
PubChem CID144944262
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCC2CCCCC2)c(NC2CCCCC2)n1
InChIInChI=1S/C22H37N5O/c1-2-3-14-23-22-25-16-19(20(27-22)26-18-12-8-5-9-13-18)21(28)24-15-17-10-6-4-7-11-17/h16-18H,2-15H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyKKEPTXMUQBERSC-UHFFFAOYSA-N
XLogP4.74
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558
2-(butylamino)-4-(cyclohexylamino)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 144944253
2-(butylamino)-4-(cyclohexylamino)-N-[[1-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 144944254
2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 144944316
N-(azetidin-3-yl)-4-(cyclohexylamino)-2-[2-(difluoromethoxy)ethylamino]pyrimidine-5-carboxamide
CID 137399146
5-bromo-2-N-butyl-4-N-(cyclohexylmethyl)pyrimidine-2,4-diamine
CID 166723883
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118439812
N-butyl-2-(cyclohexylamino)pyrimidine-5-carboxamide
CID 109248050
N-(cyclohexylmethyl)-3-fluoro-2-(propylamino)pyridine-4-carboxamide
CID 105384839
ethyl 2-(butylamino)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidine-5-carboxylate
CID 171483001
4-[[2-(butylamino)-5-[1-(cyclohexylmethyl)piperidin-4-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 153365818

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide (CID 144944262) is 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCC2CCCCC2)c(NC2CCCCC2)n1.
What is the InChIKey of 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide?
The InChIKey is KKEPTXMUQBERSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-2-3-14-23-22-25-16-19(20(27-22)26-18-12-8-5-9-13-18)21(28)24-15-17-10-6-4-7-11-17/h16-18H,2-15H2,1H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 144944262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).