N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide

C25H32N6O — CID 45488377

IUPACN-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCN(C)CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1
InChIInChI=1S/C25H32N6O/c1-31(2)17-9-15-27-25-29-19-22(24(32)28-18-21-12-7-4-8-13-21)23(30-25)26-16-14-20-10-5-3-6-11-20/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,28,32)(H2,26,27,29,30)
InChIKeyHXDSDWNWZFONEA-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.42
Rot. Bonds12

About N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide

N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 45488377) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
PubChem CID45488377
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC NameN-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCN(C)CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1
InChIInChI=1S/C25H32N6O/c1-31(2)17-9-15-27-25-29-19-22(24(32)28-18-21-12-7-4-8-13-21)23(30-25)26-16-14-20-10-5-3-6-11-20/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,28,32)(H2,26,27,29,30)
InChIKeyHXDSDWNWZFONEA-UHFFFAOYSA-N
XLogP3.42
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.42
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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Related Compounds

6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766
N-[3-(dimethylamino)propyl]-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109154394
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethylamino]-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488784
2-(benzylamino)-4-methyl-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 20959691
5-[3-(dimethylamino)propylamino]-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109186106
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
N-[(4-methylphenyl)methyl]-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109256088
N-[2-(dimethylamino)ethyl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67388435
N-benzyl-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109327222
2-(benzylamino)-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 109252682
N-[(4-fluorophenyl)methyl]-2-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 109257138
N-benzyl-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109255233

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide (CID 45488377) is N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is CN(C)CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1.
What is the InChIKey of N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is HXDSDWNWZFONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-31(2)17-9-15-27-25-29-19-22(24(32)28-18-21-12-7-4-8-13-21)23(30-25)26-16-14-20-10-5-3-6-11-20/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,28,32)(H2,26,27,29,30).
What are the key properties of N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide?
N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).