4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid

C17H13ClN4O2 — CID 163349835

IUPAC4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccccn2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2/c18-12-6-4-11(5-7-12)15-14(16(23)24)10-21-17(22-15)20-9-13-3-1-2-8-19-13/h1-8,10H,9H2,(H,23,24)(H,20,21,22)
InChIKeyGHMZBZDSVFEVJE-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.50
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid

4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 163349835) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID163349835
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2ccccn2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2/c18-12-6-4-11(5-7-12)15-14(16(23)24)10-21-17(22-15)20-9-13-3-1-2-8-19-13/h1-8,10H,9H2,(H,23,24)(H,20,21,22)
InChIKeyGHMZBZDSVFEVJE-UHFFFAOYSA-N
XLogP3.50
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-cyanophenyl)-2-(2-pyridin-2-ylethylamino)pyrimidine-5-carboxylic acid
CID 150419057
4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
CID 91915956
2-amino-4-(4-chlorophenyl)pyrimidine-5-carboxylic acid
CID 75488589
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849
2-chloro-4-[6-(pyridin-2-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 70719891
4-chloro-N-[6-(pyridin-2-ylmethylamino)pyridazin-3-yl]benzamide
CID 113041999
2-[6-[(pyridin-2-ylamino)methyl]-3-pyridinyl]benzoic acid
CID 155983217
[2-(benzylamino)-4-(4-chlorophenyl)pyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 11237600
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
6-[(4-chloroanilino)methyl]pyridine-2-carboxylic acid
CID 106904394
5-chloro-2-N-methyl-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 80777970
N-(4-chlorophenyl)-5-(pyridin-2-ylmethylamino)pyrazine-2-carboxamide
CID 109283138

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid (CID 163349835) is 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCc2ccccn2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is GHMZBZDSVFEVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-12-6-4-11(5-7-12)15-14(16(23)24)10-21-17(22-15)20-9-13-3-1-2-8-19-13/h1-8,10H,9H2,(H,23,24)(H,20,21,22).
What are the key properties of 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid?
4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 163349835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).