benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H18N2O3S — CID 2883012

IUPACbenzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1
InChIInChI=1S/C18H18N2O3S/c1-11-8-9-14(24-11)16-15(12(2)19-18(22)20-16)17(21)23-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3,(H2,19,20,22)
InChIKeyFUOSMENXOGKNPQ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.43
Rot. Bonds4

About benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2883012) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2883012
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namebenzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1
InChIInChI=1S/C18H18N2O3S/c1-11-8-9-14(24-11)16-15(12(2)19-18(22)20-16)17(21)23-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3,(H2,19,20,22)
InChIKeyFUOSMENXOGKNPQ-UHFFFAOYSA-N
XLogP3.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 2836941
CID 2836941
CID 616931
CID 616931
CID 332931
CID 332931
CID 2907111
CID 2907111
CID 2882256
CID 2882256
CID 2976275
CID 2976275
CID 2998068
CID 2998068
CID 3091644
CID 3091644
CID 2979008
CID 2979008
CID 3467695
CID 3467695
CID 2866296
CID 2866296
CID 71551949
CID 71551949

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2883012) is benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)s2)NC(=O)N1.
What is the InChIKey of benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FUOSMENXOGKNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-8-9-14(24-11)16-15(12(2)19-18(22)20-16)17(21)23-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3,(H2,19,20,22).
What are the key properties of benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2883012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).