4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

C12H14N6O2S — CID 43514135

IUPAC4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2nnnn2C2CC2)n1
InChIInChI=1S/C12H14N6O2S/c1-6-10(12(19)20)11(14-7(2)13-6)21-5-9-15-16-17-18(9)8-3-4-8/h8H,3-5H2,1-2H3,(H,19,20)
InChIKeyLLOKIGYFFGBDLW-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.41
Rot. Bonds5

About 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid

4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (PubChem CID 43514135) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
PubChem CID43514135
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid
SMILESCc1nc(C)c(C(=O)O)c(SCc2nnnn2C2CC2)n1
InChIInChI=1S/C12H14N6O2S/c1-6-10(12(19)20)11(14-7(2)13-6)21-5-9-15-16-17-18(9)8-3-4-8/h8H,3-5H2,1-2H3,(H,19,20)
InChIKeyLLOKIGYFFGBDLW-UHFFFAOYSA-N
XLogP1.41
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid 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-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid (CID 43514135) is 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is Cc1nc(C)c(C(=O)O)c(SCc2nnnn2C2CC2)n1.
What is the InChIKey of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
The InChIKey is LLOKIGYFFGBDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-6-10(12(19)20)11(14-7(2)13-6)21-5-9-15-16-17-18(9)8-3-4-8/h8H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid?
4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid has a molecular weight of 306.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-2,6-dimethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).