N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide

C18H22N6O — CID 109325548

IUPACN-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C#N)nc(NCCCN(C)C)n1
InChIInChI=1S/C18H22N6O/c1-13-11-16(23-18(21-13)20-9-6-10-24(2)3)17(25)22-15-8-5-4-7-14(15)12-19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,25)(H,20,21,23)
InChIKeyWMOPXNYCQXLGHO-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.27
Rot. Bonds7

About N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide

N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109325548) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
PubChem CID109325548
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C#N)nc(NCCCN(C)C)n1
InChIInChI=1S/C18H22N6O/c1-13-11-16(23-18(21-13)20-9-6-10-24(2)3)17(25)22-15-8-5-4-7-14(15)12-19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,25)(H,20,21,23)
InChIKeyWMOPXNYCQXLGHO-UHFFFAOYSA-N
XLogP2.27
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanophenyl)-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109330431
methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109325521
N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325549
2-(2-cyanoanilino)-N-(2-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338178
2-[3-(dimethylamino)propylamino]-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109325473
N-(2-cyanophenyl)-2-[(4-fluorophenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109328716
2-[2-(dimethylamino)ethylamino]-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109324949
N-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325406
N-(2-cyanophenyl)-2-(2-ethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336209
N-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325553
N-(2-cyanophenyl)-2-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337446
N-(2-cyanophenyl)-2-(2,6-diethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109336635

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide (CID 109325548) is N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccccc2C#N)nc(NCCCN(C)C)n1.
What is the InChIKey of N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is WMOPXNYCQXLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-11-16(23-18(21-13)20-9-6-10-24(2)3)17(25)22-15-8-5-4-7-14(15)12-19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,25)(H,20,21,23).
What are the key properties of N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109325548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).