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

C18H16N4O2 — CID 91915956

IUPAC4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2nc(NCc3ccncc3)ncc2C(=O)O)cc1
InChIInChI=1S/C18H16N4O2/c1-12-2-4-14(5-3-12)16-15(17(23)24)11-21-18(22-16)20-10-13-6-8-19-9-7-13/h2-9,11H,10H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyHOFVGYQADUXLHV-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.16
Rot. Bonds5

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

4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 91915956) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID91915956
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCc1ccc(-c2nc(NCc3ccncc3)ncc2C(=O)O)cc1
InChIInChI=1S/C18H16N4O2/c1-12-2-4-14(5-3-12)16-15(17(23)24)11-21-18(22-16)20-10-13-6-8-19-9-7-13/h2-9,11H,10H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyHOFVGYQADUXLHV-UHFFFAOYSA-N
XLogP3.16
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-(pyridin-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81232379
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
4-(4-chlorophenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-5-carboxylic acid
CID 163349835
N-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307500
4-(4-methylphenyl)pyrimidine-5-carboxylic acid
CID 58828782
4-(3,4-dimethylphenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 70005532
3-(4-methylphenyl)pyridine-4-carboxylic acid
CID 19865918
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
CID 62551774
2-(benzylamino)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 11339943
5-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 3706833
4-(4-cyanophenyl)-2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethylamino]pyrimidine-5-carboxylic acid
CID 172789996

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid (CID 91915956) is 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid is Cc1ccc(-c2nc(NCc3ccncc3)ncc2C(=O)O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is HOFVGYQADUXLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12-2-4-14(5-3-12)16-15(17(23)24)11-21-18(22-16)20-10-13-6-8-19-9-7-13/h2-9,11H,10H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid?
4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).