N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide

C17H22ClN5O — CID 109253577

IUPACN-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(NCCCN(C)C)nc2)cc1Cl
InChIInChI=1S/C17H22ClN5O/c1-12-5-6-14(9-15(12)18)22-16(24)13-10-20-17(21-11-13)19-7-4-8-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyIAAWFUHWSBNDAJ-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.05
Rot. Bonds7

About N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide

N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide (PubChem CID 109253577) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
PubChem CID109253577
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
SMILESCc1ccc(NC(=O)c2cnc(NCCCN(C)C)nc2)cc1Cl
InChIInChI=1S/C17H22ClN5O/c1-12-5-6-14(9-15(12)18)22-16(24)13-10-20-17(21-11-13)19-7-4-8-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyIAAWFUHWSBNDAJ-UHFFFAOYSA-N
XLogP3.05
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methylphenyl)-5-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 109229990
N-(4-acetylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253599
N-(4-tert-butylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253568
N-(2-chlorophenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253571
2-[3-(dimethylamino)propylamino]-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109253552
2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109253609
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 108995126
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethylanilino)pyrimidine-5-carboxamide
CID 109266930
2-[3-(dimethylamino)propylamino]-N-(2-methoxy-5-methylphenyl)pyrimidine-5-carboxamide
CID 109253589
N-(3-chloro-4-fluorophenyl)-5-[3-(dimethylamino)propylamino]pyridine-3-carboxamide
CID 109229991
N-(3-chloro-4-fluorophenyl)-2-(3-chloro-4-methylanilino)pyrimidine-5-carboxamide
CID 109269179
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide (CID 109253577) is N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide is Cc1ccc(NC(=O)c2cnc(NCCCN(C)C)nc2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
The InChIKey is IAAWFUHWSBNDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-12-5-6-14(9-15(12)18)22-16(24)13-10-20-17(21-11-13)19-7-4-8-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,24)(H,19,20,21).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide?
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109253577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).