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

C18H16BrN5O — CID 109306996

IUPACN-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESCc1cc(NC(=O)c2ccnc(NCc3ccccn3)n2)ccc1Br
InChIInChI=1S/C18H16BrN5O/c1-12-10-13(5-6-15(12)19)23-17(25)16-7-9-21-18(24-16)22-11-14-4-2-3-8-20-14/h2-10H,11H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyQLHPVTOEFFJDHU-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.81
Rot. Bonds5

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

N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide (PubChem CID 109306996) 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-2-ylmethylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
PubChem CID109306996
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC NameN-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
SMILESCc1cc(NC(=O)c2ccnc(NCc3ccccn3)n2)ccc1Br
InChIInChI=1S/C18H16BrN5O/c1-12-10-13(5-6-15(12)19)23-17(25)16-7-9-21-18(24-16)22-11-14-4-2-3-8-20-14/h2-10H,11H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyQLHPVTOEFFJDHU-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

N-(4-bromophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306960
N-(3,4-dichlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109307006
N-(3-methoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306963
N-(4-ethoxyphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306966
N-(2-ethyl-6-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306939
N-(3,4-dimethylphenyl)-5-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109191075
2-(2-bromoanilino)-N-(3,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109315086
2-(pyridin-2-ylmethylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109306986
N-(3-bromo-4-methylphenyl)-5-(pyridin-2-ylmethylamino)pyrazine-2-carboxamide
CID 109283148
N-[4-(diethylamino)-2-methylphenyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109307014
2-(4-bromo-3-methylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999310
N-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306967

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide (CID 109306996) is N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide is Cc1cc(NC(=O)c2ccnc(NCc3ccccn3)n2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide?
The InChIKey is QLHPVTOEFFJDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O/c1-12-10-13(5-6-15(12)19)23-17(25)16-7-9-21-18(24-16)22-11-14-4-2-3-8-20-14/h2-10H,11H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide?
N-(4-bromo-3-methylphenyl)-2-(pyridin-2-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)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109306996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).