4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C19H15N5O2 — CID 113193354

IUPAC4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H15N5O2/c1-12-21-17(23-15-6-2-13(11-20)3-7-15)10-18(22-12)24-16-8-4-14(5-9-16)19(25)26/h2-10H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyJXZAPBJWBAPSEK-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.84
Rot. Bonds5

About 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193354) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193354
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(C#N)cc2)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H15N5O2/c1-12-21-17(23-15-6-2-13(11-20)3-7-15)10-18(22-12)24-16-8-4-14(5-9-16)19(25)26/h2-10H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyJXZAPBJWBAPSEK-UHFFFAOYSA-N
XLogP3.84
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
4-[(2,6-dimethylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876771
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
4-[[2-methyl-6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193334
N-(4-acetylphenyl)-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 112850845
4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193335
4-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193209
4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112867629
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
4-cyano-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296778

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193354) is 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(C#N)cc2)cc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JXZAPBJWBAPSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-12-21-17(23-15-6-2-13(11-20)3-7-15)10-18(22-12)24-16-8-4-14(5-9-16)19(25)26/h2-10H,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 345.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).