methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C16H16ClN3O4S — CID 135780858

IUPACmethyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C16H16ClN3O4S/c1-9(15(23)19-12-6-4-3-5-11(12)17)25-16-18-10(7-13(21)20-16)8-14(22)24-2/h3-7,9H,8H2,1-2H3,(H,19,23)(H,18,20,21)/t9-/m0/s1
InChIKeyUHUDYMAFPIBAHF-VIFPVBQESA-N
MW381.84 g/mol
LogP2.26
Rot. Bonds6

About methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780858) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780858
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Namemethyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccccc2Cl)n1
InChIInChI=1S/C16H16ClN3O4S/c1-9(15(23)19-12-6-4-3-5-11(12)17)25-16-18-10(7-13(21)20-16)8-14(22)24-2/h3-7,9H,8H2,1-2H3,(H,19,23)(H,18,20,21)/t9-/m0/s1
InChIKeyUHUDYMAFPIBAHF-VIFPVBQESA-N
XLogP2.26
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780874
methyl 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780566
methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780878
methyl 2-[2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597016
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
methyl 2-[2-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734670
methyl 2-[6-oxo-2-[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780499
methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135780789
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136686612
methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135689709
(2R)-N-(2-methoxyphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552392

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780858) is methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is COC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccccc2Cl)n1.
What is the InChIKey of methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is UHUDYMAFPIBAHF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c1-9(15(23)19-12-6-4-3-5-11(12)17)25-16-18-10(7-13(21)20-16)8-14(22)24-2/h3-7,9H,8H2,1-2H3,(H,19,23)(H,18,20,21)/t9-/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 381.84 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).