3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C18H15ClN4O2 — CID 113193459

IUPAC3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(Cl)cc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H15ClN4O2/c1-11-20-16(22-14-7-5-13(19)6-8-14)10-17(21-11)23-15-4-2-3-12(9-15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyWJKQFELTYUCQOH-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.62
Rot. Bonds5

About 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193459) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193459
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2ccc(Cl)cc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C18H15ClN4O2/c1-11-20-16(22-14-7-5-13(19)6-8-14)10-17(21-11)23-15-4-2-3-12(9-15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyWJKQFELTYUCQOH-UHFFFAOYSA-N
XLogP4.62
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193335
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
methyl 3-[[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878168
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 3-[[6-[(4-chlorophenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112850176
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193459) is 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2ccc(Cl)cc2)cc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WJKQFELTYUCQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-11-20-16(22-14-7-5-13(19)6-8-14)10-17(21-11)23-15-4-2-3-12(9-15)18(24)25/h2-10H,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 354.80 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).