4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

C23H40N6O — CID 45488202

IUPAC4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1
InChIInChI=1S/C23H40N6O/c1-18(2)15-26-22(30)20-17-27-23(24-11-8-14-29-12-6-7-13-29)28-21(20)25-16-19-9-4-3-5-10-19/h17-19H,3-16H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyGAWIJUNEVZPVTE-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.75
Rot. Bonds11

About 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488202) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488202
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1
InChIInChI=1S/C23H40N6O/c1-18(2)15-26-22(30)20-17-27-23(24-11-8-14-29-12-6-7-13-29)28-21(20)25-16-19-9-4-3-5-10-19/h17-19H,3-16H2,1-2H3,(H,26,30)(H2,24,25,27,28)
InChIKeyGAWIJUNEVZPVTE-UHFFFAOYSA-N
XLogP3.75
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.75
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)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488202) is 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCN2CCCC2)nc1NCC1CCCCC1.
What is the InChIKey of 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is GAWIJUNEVZPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-18(2)15-26-22(30)20-17-27-23(24-11-8-14-29-12-6-7-13-29)28-21(20)25-16-19-9-4-3-5-10-19/h17-19H,3-16H2,1-2H3,(H,26,30)(H2,24,25,27,28).
What are the key properties of 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).