6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide

C21H31N5O — CID 109366753

IUPAC6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCCCN(C)C)cc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H31N5O/c1-16(2)26(15-18-10-7-6-8-11-18)20-14-19(23-17(3)24-20)21(27)22-12-9-13-25(4)5/h6-8,10-11,14,16H,9,12-13,15H2,1-5H3,(H,22,27)
InChIKeyHPKYWIPGHPHSFI-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.88
Rot. Bonds9

About 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide

6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109366753) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109366753
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(C(=O)NCCCN(C)C)cc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C21H31N5O/c1-16(2)26(15-18-10-7-6-8-11-18)20-14-19(23-17(3)24-20)21(27)22-12-9-13-25(4)5/h6-8,10-11,14,16H,9,12-13,15H2,1-5H3,(H,22,27)
InChIKeyHPKYWIPGHPHSFI-UHFFFAOYSA-N
XLogP2.88
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[benzyl(propan-2-yl)amino]-2-methyl-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 112846418
N-[3-(dimethylamino)propyl]-6-(N-ethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109366778
6-[benzyl(propan-2-yl)amino]-N-(2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112846437
6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112846435
6-[benzyl(ethyl)amino]-N-butyl-2-methylpyrimidine-4-carboxamide
CID 109361770
6-[benzyl(propan-2-yl)amino]-N-(3-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112846438
[6-[benzyl(propan-2-yl)amino]-2-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109362945
6-[benzyl(ethyl)amino]-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360211
2-[benzyl(ethyl)amino]-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-4-carboxamide
CID 109325574
2-[benzyl(propan-2-yl)amino]-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 109167699
2-[benzyl(propan-2-yl)amino]-N-(3-methoxypropyl)-6-methylpyrimidine-4-carboxamide
CID 109324083
4-N-benzyl-6-N-butyl-6-N,2-dimethyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112876085

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide (CID 109366753) is 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide is Cc1nc(C(=O)NCCCN(C)C)cc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is HPKYWIPGHPHSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-16(2)26(15-18-10-7-6-8-11-18)20-14-19(23-17(3)24-20)21(27)22-12-9-13-25(4)5/h6-8,10-11,14,16H,9,12-13,15H2,1-5H3,(H,22,27).
What are the key properties of 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide?
6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(propan-2-yl)amino]-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109366753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).