2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid

C16H18N2O2S — CID 16778338

IUPAC2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cccc(C)c2)n1
InChIInChI=1S/C16H18N2O2S/c1-4-13-17-11(3)14(16(19)20)15(18-13)21-9-12-7-5-6-10(2)8-12/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyLIPMNGMBDUBFAA-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.65
Rot. Bonds5

About 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid

2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 16778338) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
PubChem CID16778338
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid
SMILESCCc1nc(C)c(C(=O)O)c(SCc2cccc(C)c2)n1
InChIInChI=1S/C16H18N2O2S/c1-4-13-17-11(3)14(16(19)20)15(18-13)21-9-12-7-5-6-10(2)8-12/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyLIPMNGMBDUBFAA-UHFFFAOYSA-N
XLogP3.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid (CID 16778338) is 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid is CCc1nc(C)c(C(=O)O)c(SCc2cccc(C)c2)n1.
What is the InChIKey of 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is LIPMNGMBDUBFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-13-17-11(3)14(16(19)20)15(18-13)21-9-12-7-5-6-10(2)8-12/h5-8H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid?
2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 16778338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).