2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide

C25H32N6O2 — CID 118439812

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc3ccccc3n2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H32N6O2/c1-2-3-14-26-25-28-16-21(23(31-25)30-18-10-12-20(32)13-11-18)24(33)27-15-19-9-8-17-6-4-5-7-22(17)29-19/h4-9,16,18,20,32H,2-3,10-15H2,1H3,(H,27,33)(H2,26,28,30,31)
InChIKeyBXUFOWVQUPXSQM-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.88
Rot. Bonds9

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118439812) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118439812
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc3ccccc3n2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H32N6O2/c1-2-3-14-26-25-28-16-21(23(31-25)30-18-10-12-20(32)13-11-18)24(33)27-15-19-9-8-17-6-4-5-7-22(17)29-19/h4-9,16,18,20,32H,2-3,10-15H2,1H3,(H,27,33)(H2,26,28,30,31)
InChIKeyBXUFOWVQUPXSQM-UHFFFAOYSA-N
XLogP3.88
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-4-(cyclohexylamino)-N-(cyclohexylmethyl)pyrimidine-5-carboxamide
CID 144944262
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 123248558
N-benzyl-4-(cyclopropylamino)-2-(3,3-diphenylpropylamino)pyrimidine-5-carboxamide
CID 45488788
4-[[5-[5-(aminomethyl)-2-pyridinyl]-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 129131936
2-(butylamino)-N-[[6-(4-cyanophenyl)-3-pyridinyl]methyl]-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 144944316
4-[[5-(5-amino-2-pyridinyl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439784
4-[[5-(2-aminopyrimidin-4-yl)-2-(butylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439924
methyl 3-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-methyl-3-(methylideneamino)prop-2-enimidate
CID 123900835
2-(butylamino)-4-(cyclohexylamino)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 144944253
methyl 2-[2-(difluoromethoxy)ethylamino]-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxylate
CID 137379965
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
2-(butylamino)-4-[(4-hydroxycyclohexyl)methylamino]-N-[[6-(1-methoxybuta-1,3-dienyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
CID 123644513

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118439812) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCc2ccc3ccccc3n2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is BXUFOWVQUPXSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-2-3-14-26-25-28-16-21(23(31-25)30-18-10-12-20(32)13-11-18)24(33)27-15-19-9-8-17-6-4-5-7-22(17)29-19/h4-9,16,18,20,32H,2-3,10-15H2,1H3,(H,27,33)(H2,26,28,30,31).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(quinolin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118439812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).