methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

C12H17N3O4S — CID 135596808

IUPACmethyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC(C)C)n1
InChIInChI=1S/C12H17N3O4S/c1-7(2)13-10(17)6-20-12-14-8(4-9(16)15-12)5-11(18)19-3/h4,7H,5-6H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeySPRBZHSSGYPGGI-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.10
Rot. Bonds6

About methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135596808) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
PubChem CID135596808
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC(C)C)n1
InChIInChI=1S/C12H17N3O4S/c1-7(2)13-10(17)6-20-12-14-8(4-9(16)15-12)5-11(18)19-3/h4,7H,5-6H2,1-3H3,(H,13,17)(H,14,15,16)
InChIKeySPRBZHSSGYPGGI-UHFFFAOYSA-N
XLogP0.10
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
methyl 2-[2-[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780706
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
methyl 2-[2-[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597104
methyl 2-[6-oxo-2-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135689733
methyl 2-[2-[(2R)-2-cyanopropyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780666
methyl 2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780502
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-[6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135734653
methyl 2-[2-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734663
methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135754027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135596808) is methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC(C)C)n1.
What is the InChIKey of methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
The InChIKey is SPRBZHSSGYPGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(2)13-10(17)6-20-12-14-8(4-9(16)15-12)5-11(18)19-3/h4,7H,5-6H2,1-3H3,(H,13,17)(H,14,15,16).
What are the key properties of methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate?
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 299.35 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135596808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).