6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid

C14H21N3O3S — CID 43169940

IUPAC6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC2CCCCN2C)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-11(13(18)19)12(16-14(20)15-9)21-8-6-10-5-3-4-7-17(10)2/h10H,3-8H2,1-2H3,(H,18,19)(H,15,16,20)
InChIKeyLVWCCRSLULVSDP-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.74
Rot. Bonds5

About 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid

6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 43169940) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID43169940
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCC2CCCCN2C)c1C(=O)O
InChIInChI=1S/C14H21N3O3S/c1-9-11(13(18)19)12(16-14(20)15-9)21-8-6-10-5-3-4-7-17(10)2/h10H,3-8H2,1-2H3,(H,18,19)(H,15,16,20)
InChIKeyLVWCCRSLULVSDP-UHFFFAOYSA-N
XLogP1.74
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 6-methyl-2-oxo-4-((2-(piperidin-1-yl)ethyl)thio)-1,2-dihydropyrimidine-5-carboxylate
CID 7585642
6-methyl-2-oxo-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169271
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-heptylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350611
4-[1-(diethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350616
4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350621
4-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350622
6-methyl-2-oxo-4-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 43350638
4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350645
6-methyl-4-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350646

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 43169940) is 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCC2CCCCN2C)c1C(=O)O.
What is the InChIKey of 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is LVWCCRSLULVSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9-11(13(18)19)12(16-14(20)15-9)21-8-6-10-5-3-4-7-17(10)2/h10H,3-8H2,1-2H3,(H,18,19)(H,15,16,20).
What are the key properties of 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43169940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).