N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

C27H34N6O — CID 45488388

IUPACN-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCCc1ccccc1
InChIInChI=1S/C27H34N6O/c34-26(30-20-23-12-5-2-6-13-23)24-21-31-27(29-15-9-19-33-17-7-8-18-33)32-25(24)28-16-14-22-10-3-1-4-11-22/h1-6,10-13,21H,7-9,14-20H2,(H,30,34)(H2,28,29,31,32)
InChIKeyXRKJPLHJXITHMR-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.96
Rot. Bonds12

About N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide

N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488388) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488388
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC NameN-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCCc1ccccc1
InChIInChI=1S/C27H34N6O/c34-26(30-20-23-12-5-2-6-13-23)24-21-31-27(29-15-9-19-33-17-7-8-18-33)32-25(24)28-16-14-22-10-3-1-4-11-22/h1-6,10-13,21H,7-9,14-20H2,(H,30,34)(H2,28,29,31,32)
InChIKeyXRKJPLHJXITHMR-UHFFFAOYSA-N
XLogP3.96
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.96
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 N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488388) is N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(NCCCN2CCCC2)nc1NCCc1ccccc1.
What is the InChIKey of N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is XRKJPLHJXITHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c34-26(30-20-23-12-5-2-6-13-23)24-21-31-27(29-15-9-19-33-17-7-8-18-33)32-25(24)28-16-14-22-10-3-1-4-11-22/h1-6,10-13,21H,7-9,14-20H2,(H,30,34)(H2,28,29,31,32).
What are the key properties of N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).