methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

C18H18N2O3S — CID 16745569

IUPACmethyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-12-15(17(21)23-2)16(14-9-6-10-24-14)19-18(22)20(12)11-13-7-4-3-5-8-13/h3-10,16H,11H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyQSCSZGHILKIHDK-INIZCTEOSA-N
MW342.42 g/mol
LogP3.46
Rot. Bonds4

About methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 16745569) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID16745569
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccs1
InChIInChI=1S/C18H18N2O3S/c1-12-15(17(21)23-2)16(14-9-6-10-24-14)19-18(22)20(12)11-13-7-4-3-5-8-13/h3-10,16H,11H2,1-2H3,(H,19,22)/t16-/m0/s1
InChIKeyQSCSZGHILKIHDK-INIZCTEOSA-N
XLogP3.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 16745569) is methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccs1.
What is the InChIKey of methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QSCSZGHILKIHDK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12-15(17(21)23-2)16(14-9-6-10-24-14)19-18(22)20(12)11-13-7-4-3-5-8-13/h3-10,16H,11H2,1-2H3,(H,19,22)/t16-/m0/s1.
What are the key properties of methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 16745569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).