4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

C22H18N4O2S — CID 162757339

IUPAC4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H18N4O2S/c1-14-20(29-19(26-14)13-25-22-23-10-3-11-24-22)18-5-2-4-17(12-18)15-6-8-16(9-7-15)21(27)28/h2-12H,13H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyXAJRLISAUWGENB-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.89
Rot. Bonds6

About 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid

4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757339) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757339
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H18N4O2S/c1-14-20(29-19(26-14)13-25-22-23-10-3-11-24-22)18-5-2-4-17(12-18)15-6-8-16(9-7-15)21(27)28/h2-12H,13H2,1H3,(H,27,28)(H,23,24,25)
InChIKeyXAJRLISAUWGENB-UHFFFAOYSA-N
XLogP4.89
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757339) is 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(CNc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is XAJRLISAUWGENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-14-20(29-19(26-14)13-25-22-23-10-3-11-24-22)18-5-2-4-17(12-18)15-6-8-16(9-7-15)21(27)28/h2-12H,13H2,1H3,(H,27,28)(H,23,24,25).
What are the key properties of 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 402.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-methyl-2-[(pyrimidin-2-ylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).