2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

C12H16N6O2S — CID 43514144

IUPAC2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCCCn1nnnc1CSc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H16N6O2S/c1-4-5-18-9(15-16-17-18)6-21-11-10(12(19)20)7(2)13-8(3)14-11/h4-6H2,1-3H3,(H,19,20)
InChIKeyMVCISPOFDQNPPR-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.48
Rot. Bonds6

About 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid

2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 43514144) has the molecular formula C12H16N6O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID43514144
Molecular FormulaC12H16N6O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCCCn1nnnc1CSc1nc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H16N6O2S/c1-4-5-18-9(15-16-17-18)6-21-11-10(12(19)20)7(2)13-8(3)14-11/h4-6H2,1-3H3,(H,19,20)
InChIKeyMVCISPOFDQNPPR-UHFFFAOYSA-N
XLogP1.48
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-Cyclopropyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 16227714
2-Tert-butyl-4-methyl-6-(methylsulfanyl)pyrimidine-5-carboxylic acid
CID 17492645
4-Methyl-2-propan-2-yl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43513963
2,4-Dimethyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514266
2-Ethyl-4-methyl-6-(2,2,2-trifluoroethylsulfanyl)pyrimidine-5-carboxylic acid
CID 43514386
4-(2,2-Difluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 54939174
4-(2,2-Difluoroethylsulfanyl)-2-ethyl-6-methylpyrimidine-5-carboxylic acid
CID 54939223
4-(2,2-Difluoroethylsulfanyl)-2,6-dimethylpyrimidine-5-carboxylic acid
CID 60922518
4-Methyl-2-propan-2-yl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
CID 64554145
2,4-Dimethyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
CID 64554351
2-Ethyl-4-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyrimidine-5-carboxylic acid
CID 64554352
4-(2-Fluoroethylsulfanyl)-6-methyl-2-propan-2-ylpyrimidine-5-carboxylic acid
CID 80698593

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid (CID 43514144) is 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is CCCn1nnnc1CSc1nc(C)nc(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is MVCISPOFDQNPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2S/c1-4-5-18-9(15-16-17-18)6-21-11-10(12(19)20)7(2)13-8(3)14-11/h4-6H2,1-3H3,(H,19,20).
What are the key properties of 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid?
2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 308.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[(1-propyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43514144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).