2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide

C27H34N6O2 — CID 118439807

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3ccccc3)nc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H34N6O2/c1-2-3-15-28-27-31-18-23(25(33-27)32-21-10-12-22(34)13-11-21)26(35)30-17-19-9-14-24(29-16-19)20-7-5-4-6-8-20/h4-9,14,16,18,21-22,34H,2-3,10-13,15,17H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyJNVWCHOWNOCLHA-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.40
Rot. Bonds10

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide (PubChem CID 118439807) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
PubChem CID118439807
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCc2ccc(-c3ccccc3)nc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C27H34N6O2/c1-2-3-15-28-27-31-18-23(25(33-27)32-21-10-12-22(34)13-11-21)26(35)30-17-19-9-14-24(29-16-19)20-7-5-4-6-8-20/h4-9,14,16,18,21-22,34H,2-3,10-13,15,17H2,1H3,(H,30,35)(H2,28,31,32,33)
InChIKeyJNVWCHOWNOCLHA-UHFFFAOYSA-N
XLogP4.40
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide (CID 118439807) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCc2ccc(-c3ccccc3)nc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is JNVWCHOWNOCLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-2-3-15-28-27-31-18-23(25(33-27)32-21-10-12-22(34)13-11-21)26(35)30-17-19-9-14-24(29-16-19)20-7-5-4-6-8-20/h4-9,14,16,18,21-22,34H,2-3,10-13,15,17H2,1H3,(H,30,35)(H2,28,31,32,33).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.40, 10 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-[(6-phenyl-3-pyridinyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118439807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).