4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid

C19H14N4O2 — CID 54586846

IUPAC4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C19H14N4O2/c1-12-16(11-20)18(22-15-9-7-14(8-10-15)19(24)25)23-17(21-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,24,25)(H,21,22,23)
InChIKeyPJSVJDQGNHCINK-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.77
Rot. Bonds4

About 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid

4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54586846) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54586846
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C19H14N4O2/c1-12-16(11-20)18(22-15-9-7-14(8-10-15)19(24)25)23-17(21-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,24,25)(H,21,22,23)
InChIKeyPJSVJDQGNHCINK-UHFFFAOYSA-N
XLogP3.77
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid (CID 54586846) is 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C#N.
What is the InChIKey of 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is PJSVJDQGNHCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-12-16(11-20)18(22-15-9-7-14(8-10-15)19(24)25)23-17(21-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid?
4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 330.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54586846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).