4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid

C16H14N4O2S — CID 11723900

IUPAC4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C16H14N4O2S/c1-9-14(23-10(2)18-9)13-7-8-17-16(20-13)19-12-5-3-11(4-6-12)15(21)22/h3-8H,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyHHZPJUNMACCWHN-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.66
Rot. Bonds4

About 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 11723900) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID11723900
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1nc(C)c(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C16H14N4O2S/c1-9-14(23-10(2)18-9)13-7-8-17-16(20-13)19-12-5-3-11(4-6-12)15(21)22/h3-8H,1-2H3,(H,21,22)(H,17,19,20)
InChIKeyHHZPJUNMACCWHN-UHFFFAOYSA-N
XLogP3.66
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid (CID 11723900) is 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid is Cc1nc(C)c(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is HHZPJUNMACCWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-9-14(23-10(2)18-9)13-7-8-17-16(20-13)19-12-5-3-11(4-6-12)15(21)22/h3-8H,1-2H3,(H,21,22)(H,17,19,20).
What are the key properties of 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 326.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 11723900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).