4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H17N3O4S — CID 43350691

IUPAC4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCN(CC)C(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-4-15(5-2)8(16)6-20-10-9(11(17)18)7(3)13-12(19)14-10/h4-6H2,1-3H3,(H,17,18)(H,13,14,19)
InChIKeyOQYIDPBXHAPRES-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.74
Rot. Bonds6

About 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350691) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43350691
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCCN(CC)C(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-4-15(5-2)8(16)6-20-10-9(11(17)18)7(3)13-12(19)14-10/h4-6H2,1-3H3,(H,17,18)(H,13,14,19)
InChIKeyOQYIDPBXHAPRES-UHFFFAOYSA-N
XLogP0.74
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43350691) is 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is CCN(CC)C(=O)CSc1nc(=O)[nH]c(C)c1C(=O)O.
What is the InChIKey of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is OQYIDPBXHAPRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-4-15(5-2)8(16)6-20-10-9(11(17)18)7(3)13-12(19)14-10/h4-6H2,1-3H3,(H,17,18)(H,13,14,19).
What are the key properties of 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).