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

C13H19N3O4S — CID 38839173

IUPACmethyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCC[C@@H](C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C13H19N3O4S/c1-5-7(2)14-9(17)6-21-11-10(12(18)20-4)8(3)15-13(19)16-11/h7H,5-6H2,1-4H3,(H,14,17)(H,15,16,19)/t7-/m1/s1
InChIKeyBGAHZXJCHVTCFL-SSDOTTSWSA-N
MW313.38 g/mol
LogP0.87
Rot. Bonds6

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

methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 38839173) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID38839173
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCC[C@@H](C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C13H19N3O4S/c1-5-7(2)14-9(17)6-21-11-10(12(18)20-4)8(3)15-13(19)16-11/h7H,5-6H2,1-4H3,(H,14,17)(H,15,16,19)/t7-/m1/s1
InChIKeyBGAHZXJCHVTCFL-SSDOTTSWSA-N
XLogP0.87
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-(isopropylthio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585599
Ethyl 4-((2-methoxy-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585616
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-((1-ethoxy-1-oxopropan-2-yl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 16803947
Ethyl 4-((2-(cyclohexylamino)-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 40483530
ethyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185967
ethyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185968
Ethyl 4-((2-ethoxy-2-oxoethyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7185971
ethyl 4-[(2S)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185972
ethyl 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 7185973

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 38839173) is methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CC[C@@H](C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is BGAHZXJCHVTCFL-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-5-7(2)14-9(17)6-21-11-10(12(18)20-4)8(3)15-13(19)16-11/h7H,5-6H2,1-4H3,(H,14,17)(H,15,16,19)/t7-/m1/s1.
What are the key properties of methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).