2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide

C21H36N6O — CID 123248558

IUPAC2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCC2CCNCC2)c(NC2CCCCC2)n1
InChIInChI=1S/C21H36N6O/c1-2-3-11-23-21-25-15-18(19(27-21)26-17-7-5-4-6-8-17)20(28)24-14-16-9-12-22-13-10-16/h15-17,22H,2-14H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyFPBRUHGIPQEMQK-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.16
Rot. Bonds9

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

2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 123248558) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
PubChem CID123248558
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCC2CCNCC2)c(NC2CCCCC2)n1
InChIInChI=1S/C21H36N6O/c1-2-3-11-23-21-25-15-18(19(27-21)26-17-7-5-4-6-8-17)20(28)24-14-16-9-12-22-13-10-16/h15-17,22H,2-14H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyFPBRUHGIPQEMQK-UHFFFAOYSA-N
XLogP3.16
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.16
H-Bond Donors ≤ 54
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)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide (CID 123248558) is 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCC2CCNCC2)c(NC2CCCCC2)n1.
What is the InChIKey of 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is FPBRUHGIPQEMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-2-3-11-23-21-25-15-18(19(27-21)26-17-7-5-4-6-8-17)20(28)24-14-16-9-12-22-13-10-16/h15-17,22H,2-14H2,1H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-(cyclohexylamino)-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 123248558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).