N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide

C18H16BrN5O — CID 109349961

IUPACN-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(NCc3cccnc3)ncn2)ccc1Br
InChIInChI=1S/C18H16BrN5O/c1-12-7-14(4-5-15(12)19)24-18(25)16-8-17(23-11-22-16)21-10-13-3-2-6-20-9-13/h2-9,11H,10H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyPZKLGJPOVMTEMH-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.81
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide

N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109349961) has the molecular formula C18H16BrN5O and a molecular weight of 398.26 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109349961
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC NameN-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(NCc3cccnc3)ncn2)ccc1Br
InChIInChI=1S/C18H16BrN5O/c1-12-7-14(4-5-15(12)19)24-18(25)16-8-17(23-11-22-16)21-10-13-3-2-6-20-9-13/h2-9,11H,10H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyPZKLGJPOVMTEMH-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

6-(benzylamino)-N-(4-bromo-3-methylphenyl)pyrimidine-4-carboxamide
CID 109346592
N-(3-bromo-4-methylphenyl)-5-(pyridin-3-ylmethylamino)pyrazine-2-carboxamide
CID 109283435
N-(4-bromo-3-methylphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109339579
N-(2-chlorophenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109349914
N-(3-methylphenyl)-5-(pyridin-3-ylmethylamino)pyrazine-2-carboxamide
CID 109283399
N-phenyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350174
N-(3-chloro-4-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213171
N-(3-methylphenyl)-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109347311
N-(2,6-dimethylphenyl)-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350185
6-(3-chloro-4-methylanilino)-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109350063
N-(4-bromo-3-methylphenyl)pyrazine-2-carboxamide
CID 3273013
N-(3-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213141

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide (CID 109349961) is N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide is Cc1cc(NC(=O)c2cc(NCc3cccnc3)ncn2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is PZKLGJPOVMTEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O/c1-12-7-14(4-5-15(12)19)24-18(25)16-8-17(23-11-22-16)21-10-13-3-2-6-20-9-13/h2-9,11H,10H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide?
N-(4-bromo-3-methylphenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-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)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109349961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).