N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide

C18H16BrN5O — CID 109259353

IUPACN-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(NCc3ccncc3)nc2)ccc1Br
InChIInChI=1S/C18H16BrN5O/c1-12-8-15(2-3-16(12)19)24-17(25)14-10-22-18(23-11-14)21-9-13-4-6-20-7-5-13/h2-8,10-11H,9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyLKOAJARUAWPIHQ-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.81
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide

N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide (PubChem CID 109259353) has the molecular formula C18H16BrN5O and a molecular weight of 398.26 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
PubChem CID109259353
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(NCc3ccncc3)nc2)ccc1Br
InChIInChI=1S/C18H16BrN5O/c1-12-8-15(2-3-16(12)19)24-17(25)14-10-22-18(23-11-14)21-9-13-4-6-20-7-5-13/h2-8,10-11H,9H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyLKOAJARUAWPIHQ-UHFFFAOYSA-N
XLogP3.81
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzylamino)-N-(4-bromo-3-methylphenyl)pyrimidine-5-carboxamide
CID 109255502
N-(4-bromo-3-methylphenyl)-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247227
2-[(4-chlorophenyl)methylamino]-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109257713
2-anilino-N-(4-bromo-3-methylphenyl)pyrimidine-5-carboxamide
CID 109265249
methyl 3-[[2-(pyridin-4-ylmethylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109259338
N-(2-chloro-4,6-dimethylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259314
6-amino-N-(4-bromo-3-methylphenyl)pyridine-3-carboxamide
CID 55036943
N-(4-bromo-3-methylphenyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109024054
4-bromo-3-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 113338678
4-(4-bromo-3-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 109213355
N-(4-bromo-3-methylphenyl)pyrazine-2-carboxamide
CID 3273013
5-(4-bromo-3-methylanilino)-N-(pyridin-4-ylmethyl)pyrazine-2-carboxamide
CID 109283613

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide (CID 109259353) is N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide is Cc1cc(NC(=O)c2cnc(NCc3ccncc3)nc2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is LKOAJARUAWPIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O/c1-12-8-15(2-3-16(12)19)24-17(25)14-10-22-18(23-11-14)21-9-13-4-6-20-7-5-13/h2-8,10-11H,9H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide?
N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 398.26 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109259353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).