2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C14H15N3O2S — CID 136546650

IUPAC2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1cnc(C=Cc2ncc(C(=O)O)c(C(C)C)n2)s1
InChIInChI=1S/C14H15N3O2S/c1-8(2)13-10(14(18)19)7-15-11(17-13)4-5-12-16-6-9(3)20-12/h4-8H,1-3H3,(H,18,19)
InChIKeyIEHKYUKZMFRPHQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.23
Rot. Bonds4

About 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 136546650) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID136546650
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1cnc(C=Cc2ncc(C(=O)O)c(C(C)C)n2)s1
InChIInChI=1S/C14H15N3O2S/c1-8(2)13-10(14(18)19)7-15-11(17-13)4-5-12-16-6-9(3)20-12/h4-8H,1-3H3,(H,18,19)
InChIKeyIEHKYUKZMFRPHQ-UHFFFAOYSA-N
XLogP3.23
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,4-dimethylpyrazol-5-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 136590648
2-[4-(4-fluorophenyl)buta-1,3-dienyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154742682
2-[2-(1-benzofuran-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 154744020
2-[(E)-2-(3-methoxy-1-methylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167758971
2-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 75533536
2-[(E)-2-(5-hydroxy-2-nitrophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 122151264
2-(2-methylfuran-3-yl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 104790568
2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167887565
2-(4-methyl-3-pyridinyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 114878680
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
CID 170500293
2-(5-fluoro-2-methylphenyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62388782
2-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 62902963

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 136546650) is 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is Cc1cnc(C=Cc2ncc(C(=O)O)c(C(C)C)n2)s1.
What is the InChIKey of 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is IEHKYUKZMFRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8(2)13-10(14(18)19)7-15-11(17-13)4-5-12-16-6-9(3)20-12/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-1,3-thiazol-2-yl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 136546650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).