methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C19H22N2O4S — CID 135734663

IUPACmethyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCC[C@H](C)c1ccc(C(=O)CSc2nc(CC(=O)OC)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H22N2O4S/c1-4-12(2)13-5-7-14(8-6-13)16(22)11-26-19-20-15(9-17(23)21-19)10-18(24)25-3/h5-9,12H,4,10-11H2,1-3H3,(H,20,21,23)/t12-/m0/s1
InChIKeyXOTREGVDTGVHEY-LBPRGKRZSA-N
MW374.46 g/mol
LogP2.97
Rot. Bonds8

About methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135734663) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135734663
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCC[C@H](C)c1ccc(C(=O)CSc2nc(CC(=O)OC)cc(=O)[nH]2)cc1
InChIInChI=1S/C19H22N2O4S/c1-4-12(2)13-5-7-14(8-6-13)16(22)11-26-19-20-15(9-17(23)21-19)10-18(24)25-3/h5-9,12H,4,10-11H2,1-3H3,(H,20,21,23)/t12-/m0/s1
InChIKeyXOTREGVDTGVHEY-LBPRGKRZSA-N
XLogP2.97
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808
methyl 2-[2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596972
methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597104
methyl 2-[2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780507
methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780619
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
1-[4-[(2S)-butan-2-yl]phenyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7225511
N-(4-butan-2-ylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464918
methyl 2-[6-oxo-2-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780673
methyl 2-[2-[(2R)-2-cyanopropyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780666
methyl 2-[2-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596879
methyl 2-[2-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135734663) is methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is CC[C@H](C)c1ccc(C(=O)CSc2nc(CC(=O)OC)cc(=O)[nH]2)cc1.
What is the InChIKey of methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is XOTREGVDTGVHEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-4-12(2)13-5-7-14(8-6-13)16(22)11-26-19-20-15(9-17(23)21-19)10-18(24)25-3/h5-9,12H,4,10-11H2,1-3H3,(H,20,21,23)/t12-/m0/s1.
What are the key properties of methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 374.46 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135734663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).