4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid

C15H22N2O3S — CID 103132720

IUPAC4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCC2CCC(C)O2)c1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-8(2)13-16-10(4)12(15(18)19)14(17-13)21-7-11-6-5-9(3)20-11/h8-9,11H,5-7H2,1-4H3,(H,18,19)
InChIKeyDECOINQKGYQRFL-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.27
Rot. Bonds5

About 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid

4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 103132720) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID103132720
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(C(C)C)nc(SCC2CCC(C)O2)c1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-8(2)13-16-10(4)12(15(18)19)14(17-13)21-7-11-6-5-9(3)20-11/h8-9,11H,5-7H2,1-4H3,(H,18,19)
InChIKeyDECOINQKGYQRFL-UHFFFAOYSA-N
XLogP3.27
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid (CID 103132720) is 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is Cc1nc(C(C)C)nc(SCC2CCC(C)O2)c1C(=O)O.
What is the InChIKey of 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is DECOINQKGYQRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-8(2)13-16-10(4)12(15(18)19)14(17-13)21-7-11-6-5-9(3)20-11/h8-9,11H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid?
4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(5-methyloxolan-2-yl)methylsulfanyl]-2-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 103132720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).