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

C19H20N2O3S — CID 8822076

IUPACmethyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@@H](c2ccc(-c3ccccc3)s2)C(C(=O)OC)=C1C
InChIInChI=1S/C19H20N2O3S/c1-4-21-12(2)16(18(22)24-3)17(20-19(21)23)15-11-10-14(25-15)13-8-6-5-7-9-13/h5-11,17H,4H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyBKHILQWATNJDQY-KRWDZBQOSA-N
MW356.45 g/mol
LogP3.95
Rot. Bonds4

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

methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8822076) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8822076
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namemethyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@@H](c2ccc(-c3ccccc3)s2)C(C(=O)OC)=C1C
InChIInChI=1S/C19H20N2O3S/c1-4-21-12(2)16(18(22)24-3)17(20-19(21)23)15-11-10-14(25-15)13-8-6-5-7-9-13/h5-11,17H,4H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyBKHILQWATNJDQY-KRWDZBQOSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8862812
methyl (6S)-6-(5-bromothiophen-2-yl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822068
methyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17477692
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
methyl (6R)-6-(5-chlorothiophen-2-yl)-3-(cyclopropylmethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 94658087
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
4-[[6-(5-bromothiophen-2-yl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428088
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
methyl 6-(2,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2966171

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate (CID 8822076) is methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)N[C@@H](c2ccc(-c3ccccc3)s2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BKHILQWATNJDQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-21-12(2)16(18(22)24-3)17(20-19(21)23)15-11-10-14(25-15)13-8-6-5-7-9-13/h5-11,17H,4H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-ethyl-4-methyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8822076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).