(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate

C16H13N3O2S — CID 146090655

IUPAC(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate
SMILESCc1nc(-c2ccccc2)sc1COC(=O)c1ccncn1
InChIInChI=1S/C16H13N3O2S/c1-11-14(9-21-16(20)13-7-8-17-10-18-13)22-15(19-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyOJFFSBYVJALMPK-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.27
Rot. Bonds4

About (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate

(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate (PubChem CID 146090655) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate
PubChem CID146090655
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate
SMILESCc1nc(-c2ccccc2)sc1COC(=O)c1ccncn1
InChIInChI=1S/C16H13N3O2S/c1-11-14(9-21-16(20)13-7-8-17-10-18-13)22-15(19-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeyOJFFSBYVJALMPK-UHFFFAOYSA-N
XLogP3.27
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate?
The IUPAC name of (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate (CID 146090655) is (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate.
What is the SMILES notation for (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate?
The canonical SMILES for (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate is Cc1nc(-c2ccccc2)sc1COC(=O)c1ccncn1.
What is the InChIKey of (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate?
The InChIKey is OJFFSBYVJALMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11-14(9-21-16(20)13-7-8-17-10-18-13)22-15(19-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate?
(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate has a molecular weight of 311.37 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl pyrimidine-4-carboxylate is sourced from PubChem (CID 146090655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).