2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H13Cl2N3O3 — CID 7125087

IUPAC2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCC#N)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C15H13Cl2N3O3/c1-8-12(14(21)23-6-2-5-18)13(20-15(22)19-8)9-3-4-10(16)11(17)7-9/h3-4,7,13H,2,6H2,1H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyLSRJZAQLELTSAK-ZDUSSCGKSA-N
MW354.19 g/mol
LogP3.08
Rot. Bonds4

About 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7125087) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7125087
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Name2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCC#N)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C15H13Cl2N3O3/c1-8-12(14(21)23-6-2-5-18)13(20-15(22)19-8)9-3-4-10(16)11(17)7-9/h3-4,7,13H,2,6H2,1H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyLSRJZAQLELTSAK-ZDUSSCGKSA-N
XLogP3.08
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1355681
5-(2-cyanoethoxycarbonyl)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 151340647
propan-2-yl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 678069
2-cyanoethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855437
(4-methylcyclohexyl) (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105199
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
propyl 4-(3-chloro-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843867
propyl 4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847542
[(1R,3S,4R)-3,4-dimethylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11875581
ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2369579
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905115

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7125087) is 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCC#N)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1.
What is the InChIKey of 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LSRJZAQLELTSAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c1-8-12(14(21)23-6-2-5-18)13(20-15(22)19-8)9-3-4-10(16)11(17)7-9/h3-4,7,13H,2,6H2,1H3,(H2,19,20,22)/t13-/m0/s1.
What are the key properties of 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 354.19 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7125087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).