methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

C16H15ClFN3O4S — CID 135780878

IUPACmethyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H15ClFN3O4S/c1-8(15(24)19-9-3-4-12(18)11(17)5-9)26-16-20-10(6-13(22)21-16)7-14(23)25-2/h3-6,8H,7H2,1-2H3,(H,19,24)(H,20,21,22)/t8-/m0/s1
InChIKeyNRLGPHDBUINUNF-QMMMGPOBSA-N
MW399.83 g/mol
LogP2.40
Rot. Bonds6

About methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate

methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135780878) has the molecular formula C16H15ClFN3O4S and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135780878
Molecular FormulaC16H15ClFN3O4S
Molecular Weight399.83 g/mol
Exact Mass399.05
IUPAC Namemethyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C16H15ClFN3O4S/c1-8(15(24)19-9-3-4-12(18)11(17)5-9)26-16-20-10(6-13(22)21-16)7-14(23)25-2/h3-6,8H,7H2,1-2H3,(H,19,24)(H,20,21,22)/t8-/m0/s1
InChIKeyNRLGPHDBUINUNF-QMMMGPOBSA-N
XLogP2.40
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate 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 2-[2-[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
methyl 2-[2-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135597016
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-[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734670
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
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-[(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-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135689709
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687238
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 136685167
N-(3,5-dichlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136684352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135780878) is methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-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)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is NRLGPHDBUINUNF-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15ClFN3O4S/c1-8(15(24)19-9-3-4-12(18)11(17)5-9)26-16-20-10(6-13(22)21-16)7-14(23)25-2/h3-6,8H,7H2,1-2H3,(H,19,24)(H,20,21,22)/t8-/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 399.83 g/mol, XLogP of 2.40, 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-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).