1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H13F3N2O3S — CID 155529180

IUPAC1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C(F)(F)F)C(c2cccs2)NC(=O)N1
InChIInChI=1S/C13H13F3N2O3S/c1-6-9(11(19)21-7(2)13(14,15)16)10(18-12(20)17-6)8-4-3-5-22-8/h3-5,7,10H,1-2H3,(H2,17,18,20)
InChIKeyCYYRNWCBYURNLB-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.87
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 155529180) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID155529180
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC Name1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C(F)(F)F)C(c2cccs2)NC(=O)N1
InChIInChI=1S/C13H13F3N2O3S/c1-6-9(11(19)21-7(2)13(14,15)16)10(18-12(20)17-6)8-4-3-5-22-8/h3-5,7,10H,1-2H3,(H2,17,18,20)
InChIKeyCYYRNWCBYURNLB-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2908809
2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 743217
ethyl 2-oxo-4-thiophen-2-yl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155548366
propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3854390
propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1233657
[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 781687
(4R)-6-methyl-N-(2-methylphenyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 749494
[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102893
[(2R)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102895
(4S)-N-(4-methoxyphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 695933
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 695871

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 155529180) is 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C(F)(F)F)C(c2cccs2)NC(=O)N1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CYYRNWCBYURNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-6-9(11(19)21-7(2)13(14,15)16)10(18-12(20)17-6)8-4-3-5-22-8/h3-5,7,10H,1-2H3,(H2,17,18,20).
What are the key properties of 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 334.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155529180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).