6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid

C12H15N3O4S — CID 43350648

IUPAC6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC2CCCCNC2=O)c1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-8(11(17)18)10(15-12(19)14-6)20-7-4-2-3-5-13-9(7)16/h7H,2-5H2,1H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyIDZSHYSUARWPMD-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.54
Rot. Bonds3

About 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid

6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 43350648) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid
PubChem CID43350648
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SC2CCCCNC2=O)c1C(=O)O
InChIInChI=1S/C12H15N3O4S/c1-6-8(11(17)18)10(15-12(19)14-6)20-7-4-2-3-5-13-9(7)16/h7H,2-5H2,1H3,(H,13,16)(H,17,18)(H,14,15,19)
InChIKeyIDZSHYSUARWPMD-UHFFFAOYSA-N
XLogP0.54
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

6-methyl-4-[1-(methylamino)-1-oxopropan-2-yl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169270
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-[1-oxo-1-(propylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169272
6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43169280
4-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169292
4-[2-(ethylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169294
4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43309393
4-[1-(diethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350616
6-methyl-2-oxo-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350617
4-[1-(cyclopropylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350618
4-[1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350619
4-[1-(butylamino)-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350621

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid (CID 43350648) is 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SC2CCCCNC2=O)c1C(=O)O.
What is the InChIKey of 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is IDZSHYSUARWPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-6-8(11(17)18)10(15-12(19)14-6)20-7-4-2-3-5-13-9(7)16/h7H,2-5H2,1H3,(H,13,16)(H,17,18)(H,14,15,19).
What are the key properties of 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid?
6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-(2-oxoazepan-3-yl)sulfanyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 43350648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).