4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

C24H36N6O2 — CID 71553010

IUPAC4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1
InChIInChI=1S/C24H36N6O2/c1-30(2)15-9-8-14-25-23(31)20-17-27-24(29-22(20)28-19-11-5-6-12-19)26-16-18-10-4-7-13-21(18)32-3/h4,7,10,13,17,19H,5-6,8-9,11-12,14-16H2,1-3H3,(H,25,31)(H2,26,27,28,29)
InChIKeyXRVJAGGPZDYDCW-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.52
Rot. Bonds12

About 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide

4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 71553010) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID71553010
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1
InChIInChI=1S/C24H36N6O2/c1-30(2)15-9-8-14-25-23(31)20-17-27-24(29-22(20)28-19-11-5-6-12-19)26-16-18-10-4-7-13-21(18)32-3/h4,7,10,13,17,19H,5-6,8-9,11-12,14-16H2,1-3H3,(H,25,31)(H2,26,27,28,29)
InChIKeyXRVJAGGPZDYDCW-UHFFFAOYSA-N
XLogP3.52
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide (CID 71553010) is 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is COc1ccccc1CNc1ncc(C(=O)NCCCCN(C)C)c(NC2CCCC2)n1.
What is the InChIKey of 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is XRVJAGGPZDYDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-30(2)15-9-8-14-25-23(31)20-17-27-24(29-22(20)28-19-11-5-6-12-19)26-16-18-10-4-7-13-21(18)32-3/h4,7,10,13,17,19H,5-6,8-9,11-12,14-16H2,1-3H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-N-[4-(dimethylamino)butyl]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71553010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).