N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide

C17H22ClN5O — CID 109344781

IUPACN-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc(NCCCN(C)C)ncn1
InChIInChI=1S/C17H22ClN5O/c1-12-5-6-13(18)9-14(12)22-17(24)15-10-16(21-11-20-15)19-7-4-8-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyKXGLQHGESZKBMI-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.05
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide

N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide (PubChem CID 109344781) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
PubChem CID109344781
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC NameN-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cc(NCCCN(C)C)ncn1
InChIInChI=1S/C17H22ClN5O/c1-12-5-6-13(18)9-14(12)22-17(24)15-10-16(21-11-20-15)19-7-4-8-23(2)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,24)(H,19,20,21)
InChIKeyKXGLQHGESZKBMI-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-(5-chloro-2-methylphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354447
N-(5-chloro-2-methylphenyl)-5-[3-(dimethylamino)propylamino]pyridine-2-carboxamide
CID 109186180
N-(5-chloro-2-methylphenyl)-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354221
N-(3,5-dichlorophenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344839
N-[3-(dimethylamino)propyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109344684
6-(2,5-dichloroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109345006
ethyl 2-[[6-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109344845
6-[3-(dimethylamino)propylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109344830
N-(5-chloro-2-methoxyphenyl)-6-(pentylamino)pyrimidine-4-carboxamide
CID 109354452
N-(5-chloro-2-methylphenyl)-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109349631
N-(5-chloro-2-methylphenyl)-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109344495
6-(2,5-dichloroanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109344394

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide (CID 109344781) is N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1cc(NCCCN(C)C)ncn1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
The InChIKey is KXGLQHGESZKBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-12-5-6-13(18)9-14(12)22-17(24)15-10-16(21-11-20-15)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-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide?
N-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-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-(5-chloro-2-methylphenyl)-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109344781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).