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

C19H15N5O2 — CID 113194394

IUPAC4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H15N5O2/c1-12-10-17(22-15-8-6-13(7-9-15)18(25)26)24-19(21-12)23-16-5-3-2-4-14(16)11-20/h2-10H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeySCIBBCWICRKIDA-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.84
Rot. Bonds5

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

4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194394) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194394
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccccc2C#N)n1
InChIInChI=1S/C19H15N5O2/c1-12-10-17(22-15-8-6-13(7-9-15)18(25)26)24-19(21-12)23-16-5-3-2-4-14(16)11-20/h2-10H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeySCIBBCWICRKIDA-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

2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112927391
N-[4-[[4-(2-cyanoanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112931566
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[4-(3-acetylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931390
2-[[4-[4-(diethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931745
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194356
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194394) is 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(Nc2ccccc2C#N)n1.
What is the InChIKey of 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SCIBBCWICRKIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-12-10-17(22-15-8-6-13(7-9-15)18(25)26)24-19(21-12)23-16-5-3-2-4-14(16)11-20/h2-10H,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(2-cyanoanilino)-6-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-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).