ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

C16H18N2O3S — CID 7748469

IUPACethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(20)13-9-17-16(22-3)18(14(13)19)10-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3
InChIKeyWRVOGWBVKYXHLW-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.50
Rot. Bonds5

About ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate

ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (PubChem CID 7748469) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
PubChem CID7748469
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C16H18N2O3S/c1-4-21-15(20)13-9-17-16(22-3)18(14(13)19)10-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3
InChIKeyWRVOGWBVKYXHLW-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate (CID 7748469) is ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
The InChIKey is WRVOGWBVKYXHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-4-21-15(20)13-9-17-16(22-3)18(14(13)19)10-12-7-5-11(2)6-8-12/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate?
ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 7748469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).