methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate

C18H18N2O3S — CID 8862812

IUPACmethyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H18N2O3S/c1-11-15(17(21)23-3)16(19-18(22)20(11)2)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyPKWHGCNGXSPQCM-MRXNPFEDSA-N
MW342.42 g/mol
LogP3.56
Rot. Bonds3

About methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8862812) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8862812
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(-c2ccccc2)s1
InChIInChI=1S/C18H18N2O3S/c1-11-15(17(21)23-3)16(19-18(22)20(11)2)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyPKWHGCNGXSPQCM-MRXNPFEDSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8822076
2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3786544
methyl 6-(2-iodophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 603381
methyl 6-(2-chloro-3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2940587
methyl (6R)-3,4-dimethyl-6-naphthalen-2-yl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862720
ethyl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17469868
methyl 6-[2-[[2-(5-methoxycarbonyl-3,4-dimethyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]methoxy]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21235456
methyl (4R)-4-[5-(4-bromophenyl)thiophen-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52502345
ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate (CID 8862812) is methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(-c2ccccc2)s1.
What is the InChIKey of methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PKWHGCNGXSPQCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-15(17(21)23-3)16(19-18(22)20(11)2)14-10-9-13(24-14)12-7-5-4-6-8-12/h4-10,16H,1-3H3,(H,19,22)/t16-/m1/s1.
What are the key properties of methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8862812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).