6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H17N3O4S — CID 43169279

IUPAC6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCN2CCOCC2)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-8-9(11(16)17)10(14-12(18)13-8)20-7-4-15-2-5-19-6-3-15/h2-7H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyNPSHSHMJAGRBLT-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.20
Rot. Bonds5

About 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid

6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169279) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169279
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCN2CCOCC2)c1C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-8-9(11(16)17)10(14-12(18)13-8)20-7-4-15-2-5-19-6-3-15/h2-7H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyNPSHSHMJAGRBLT-UHFFFAOYSA-N
XLogP0.20
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 6-methyl-4-((2-morpholino-2-oxoethyl)thio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585628
6-methyl-2-oxo-4-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43169275
6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169280
4-[2-(diethylamino)ethylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169296
4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169950
4-[1-(diethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350616
4-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350628
6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350646
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350647
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350691
4-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43352636
4-(2-butoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43352643

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169279) is 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCN2CCOCC2)c1C(=O)O.
What is the InChIKey of 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NPSHSHMJAGRBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8-9(11(16)17)10(14-12(18)13-8)20-7-4-15-2-5-19-6-3-15/h2-7H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2-morpholin-4-ylethylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).