methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

C14H21N3O4S — CID 38839087

IUPACmethyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)N[C@H](C)C(C)C)nc(=O)[nH]c1C
InChIInChI=1S/C14H21N3O4S/c1-7(2)8(3)15-10(18)6-22-12-11(13(19)21-5)9(4)16-14(20)17-12/h7-8H,6H2,1-5H3,(H,15,18)(H,16,17,20)/t8-/m1/s1
InChIKeyLLGYGDKLIKWOEQ-MRVPVSSYSA-N
MW327.41 g/mol
LogP1.12
Rot. Bonds6

About methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 38839087) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID38839087
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Namemethyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)N[C@H](C)C(C)C)nc(=O)[nH]c1C
InChIInChI=1S/C14H21N3O4S/c1-7(2)8(3)15-10(18)6-22-12-11(13(19)21-5)9(4)16-14(20)17-12/h7-8H,6H2,1-5H3,(H,15,18)(H,16,17,20)/t8-/m1/s1
InChIKeyLLGYGDKLIKWOEQ-MRVPVSSYSA-N
XLogP1.12
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-methyl-2-oxo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 38839081
ethyl 4-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7585619
methyl 6-methyl-4-(2-methylpropylsulfanyl)-2-oxo-1H-pyrimidine-5-carboxylate
CID 8026826
Ethyl 4-((2-(cyclohexylamino)-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 40483530
Ethyl 4-((2-((2-ethoxy-2-oxoethyl)amino)-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585618
ethyl 6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
CID 7585624
ethyl 6-methyl-2-oxo-4-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylate
CID 7585625
Ethyl 6-methyl-4-((2-(4-methylpiperidin-1-yl)-2-oxoethyl)thio)-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585626
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-1H-pyrimidin-4-yl)sulfanyl]ethyl-diethylazanium
CID 7585639
Ethyl 4-((2-(diethylamino)ethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585640
methyl 4-(2-methoxy-2-oxoethyl)sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 8414272
methyl 4-(2-acetamidoethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 8414291

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 38839087) is methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCC(=O)N[C@H](C)C(C)C)nc(=O)[nH]c1C.
What is the InChIKey of methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is LLGYGDKLIKWOEQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-7(2)8(3)15-10(18)6-22-12-11(13(19)21-5)9(4)16-14(20)17-12/h7-8H,6H2,1-5H3,(H,15,18)(H,16,17,20)/t8-/m1/s1.
What are the key properties of methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).