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

C19H20N4O4S — CID 135597007

IUPACmethyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)n1
InChIInChI=1S/C19H20N4O4S/c1-13(18(26)23(10-6-9-20)15-7-4-3-5-8-15)28-19-21-14(11-16(24)22-19)12-17(25)27-2/h3-5,7-8,11,13H,6,10,12H2,1-2H3,(H,21,22,24)/t13-/m0/s1
InChIKeyZHUMGQDQBAPMFP-ZDUSSCGKSA-N
MW400.46 g/mol
LogP1.91
Rot. Bonds8

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

methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (PubChem CID 135597007) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
PubChem CID135597007
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Namemethyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)N(CCC#N)c2ccccc2)n1
InChIInChI=1S/C19H20N4O4S/c1-13(18(26)23(10-6-9-20)15-7-4-3-5-8-15)28-19-21-14(11-16(24)22-19)12-17(25)27-2/h3-5,7-8,11,13H,6,10,12H2,1-2H3,(H,21,22,24)/t13-/m0/s1
InChIKeyZHUMGQDQBAPMFP-ZDUSSCGKSA-N
XLogP1.91
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 4817796
methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596968
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 7225808
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylpropanamide
CID 4817806
methyl 2-[2-[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780692
methyl 2-[2-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780858
N-(2-cyanoethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 55523486
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-chloroanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135734702
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
(2S)-N-(2-cyanoethyl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-phenylpropanamide
CID 7786223
methyl 2-[2-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135689709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate (CID 135597007) is methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-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)N(CCC#N)c2ccccc2)n1.
What is the InChIKey of methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
The InChIKey is ZHUMGQDQBAPMFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13(18(26)23(10-6-9-20)15-7-4-3-5-8-15)28-19-21-14(11-16(24)22-19)12-17(25)27-2/h3-5,7-8,11,13H,6,10,12H2,1-2H3,(H,21,22,24)/t13-/m0/s1.
What are the key properties of methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate?
methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate has a molecular weight of 400.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135597007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).