4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide

C21H38N6O — CID 45488715

IUPAC4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN(C)C)nc1NCC1CCCCC1
InChIInChI=1S/C21H38N6O/c1-16(2)13-24-20(28)18-15-25-21(22-11-8-12-27(3)4)26-19(18)23-14-17-9-6-5-7-10-17/h15-17H,5-14H2,1-4H3,(H,24,28)(H2,22,23,25,26)
InChIKeyOCLGHYGXBNJBHZ-UHFFFAOYSA-N
MW390.58 g/mol
LogP3.22
Rot. Bonds11

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

4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45488715) has the molecular formula C21H38N6O and a molecular weight of 390.58 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45488715
Molecular FormulaC21H38N6O
Molecular Weight390.58 g/mol
Exact Mass390.31
IUPAC Name4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN(C)C)nc1NCC1CCCCC1
InChIInChI=1S/C21H38N6O/c1-16(2)13-24-20(28)18-15-25-21(22-11-8-12-27(3)4)26-19(18)23-14-17-9-6-5-7-10-17/h15-17H,5-14H2,1-4H3,(H,24,28)(H2,22,23,25,26)
InChIKeyOCLGHYGXBNJBHZ-UHFFFAOYSA-N
XLogP3.22
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.22
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-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45488715) is 4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCN(C)C)nc1NCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is OCLGHYGXBNJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O/c1-16(2)13-24-20(28)18-15-25-21(22-11-8-12-27(3)4)26-19(18)23-14-17-9-6-5-7-10-17/h15-17H,5-14H2,1-4H3,(H,24,28)(H2,22,23,25,26).
What are the key properties of 4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-(cyclohexylmethylamino)-2-[3-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 390.58 g/mol, XLogP of 3.22, 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-(dimethylamino)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).