4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

C24H36N6O — CID 45488384

IUPAC4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(NCCCN2CCCC2)ncc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H36N6O/c1-19(2)17-27-22-21(23(31)25-13-11-20-9-4-3-5-10-20)18-28-24(29-22)26-12-8-16-30-14-6-7-15-30/h3-5,9-10,18-19H,6-8,11-17H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKeyLAHRMLXMMXQBAW-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.41
Rot. Bonds12

About 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488384) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488384
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(NCCCN2CCCC2)ncc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H36N6O/c1-19(2)17-27-22-21(23(31)25-13-11-20-9-4-3-5-10-20)18-28-24(29-22)26-12-8-16-30-14-6-7-15-30/h3-5,9-10,18-19H,6-8,11-17H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKeyLAHRMLXMMXQBAW-UHFFFAOYSA-N
XLogP3.41
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.41
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-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488384) is 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is CC(C)CNc1nc(NCCCN2CCCC2)ncc1C(=O)NCCc1ccccc1.
What is the InChIKey of 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is LAHRMLXMMXQBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-19(2)17-27-22-21(23(31)25-13-11-20-9-4-3-5-10-20)18-28-24(29-22)26-12-8-16-30-14-6-7-15-30/h3-5,9-10,18-19H,6-8,11-17H2,1-2H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 424.59 g/mol, XLogP of 3.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).