4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide

C25H44N6O — CID 45488495

IUPAC4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NCC1CCCCC1
InChIInChI=1S/C25H44N6O/c1-19(2)16-28-24(32)22-18-29-25(26-13-9-15-31-14-8-7-10-20(31)3)30-23(22)27-17-21-11-5-4-6-12-21/h18-21H,4-17H2,1-3H3,(H,28,32)(H2,26,27,29,30)
InChIKeyXZYILENDTWXLGF-UHFFFAOYSA-N
MW444.67 g/mol
LogP4.53
Rot. Bonds11

About 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide

4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45488495) has the molecular formula C25H44N6O and a molecular weight of 444.67 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45488495
Molecular FormulaC25H44N6O
Molecular Weight444.67 g/mol
Exact Mass444.36
IUPAC Name4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NCC1CCCCC1
InChIInChI=1S/C25H44N6O/c1-19(2)16-28-24(32)22-18-29-25(26-13-9-15-31-14-8-7-10-20(31)3)30-23(22)27-17-21-11-5-4-6-12-21/h18-21H,4-17H2,1-3H3,(H,28,32)(H2,26,27,29,30)
InChIKeyXZYILENDTWXLGF-UHFFFAOYSA-N
XLogP4.53
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 54.53
H-Bond Donors ≤ 53
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 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45488495) is 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is XZYILENDTWXLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O/c1-19(2)16-28-24(32)22-18-29-25(26-13-9-15-31-14-8-7-10-20(31)3)30-23(22)27-17-21-11-5-4-6-12-21/h18-21H,4-17H2,1-3H3,(H,28,32)(H2,26,27,29,30).
What are the key properties of 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 444.67 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).