2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H20N2O4S — CID 2855403

IUPAC2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(C2NC(=O)NC(C)=C2C(=O)OCCSC)c1
InChIInChI=1S/C16H20N2O4S/c1-10-13(15(19)22-7-8-23-3)14(18-16(20)17-10)11-5-4-6-12(9-11)21-2/h4-6,9,14H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyBNQDUOKHTICXCC-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.23
Rot. Bonds6

About 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855403) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855403
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc(C2NC(=O)NC(C)=C2C(=O)OCCSC)c1
InChIInChI=1S/C16H20N2O4S/c1-10-13(15(19)22-7-8-23-3)14(18-16(20)17-10)11-5-4-6-12(9-11)21-2/h4-6,9,14H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyBNQDUOKHTICXCC-UHFFFAOYSA-N
XLogP2.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
2-methylsulfanylethyl (4R)-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112428
2-methylsulfanylethyl (4S)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112452
cyclohexylmethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855594
2,2,2-trifluoroethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855872
(4R)-4-(3-methoxyphenyl)-6-methyl-5-propanoyl-3,4-dihydro-1H-pyrimidin-2-one
CID 134968151
cyclopentyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855099
2-methylsulfanylethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855226
2-methylsulfanylethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308297
2-methylsulfanylethyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102950
2-methoxyethyl (4S)-4-[3-(4-chlorophenoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796996

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855403) is 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCCSC)c1.
What is the InChIKey of 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BNQDUOKHTICXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-10-13(15(19)22-7-8-23-3)14(18-16(20)17-10)11-5-4-6-12(9-11)21-2/h4-6,9,14H,7-8H2,1-3H3,(H2,17,18,20).
What are the key properties of 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).