methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C17H17F3N2O2S — CID 9087104

IUPACmethyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O2S/c1-9-13(15(23)24-2)14(21-16(25)22(9)12-6-7-12)10-4-3-5-11(8-10)17(18,19)20/h3-5,8,12,14H,6-7H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyPXMCFRYNVDNBSD-AWEZNQCLSA-N
MW370.40 g/mol
LogP3.55
Rot. Bonds3

About methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9087104) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9087104
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Namemethyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2O2S/c1-9-13(15(23)24-2)14(21-16(25)22(9)12-6-7-12)10-4-3-5-11(8-10)17(18,19)20/h3-5,8,12,14H,6-7H2,1-2H3,(H,21,25)/t14-/m0/s1
InChIKeyPXMCFRYNVDNBSD-AWEZNQCLSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503232
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092954
[3,4-dimethyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528765
3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
CID 86722795
methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503233
methyl (6S)-3-ethyl-2-(furan-2-ylmethylimino)-4-methyl-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 135871455
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503237

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 9087104) is methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PXMCFRYNVDNBSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-9-13(15(23)24-2)14(21-16(25)22(9)12-6-7-12)10-4-3-5-11(8-10)17(18,19)20/h3-5,8,12,14H,6-7H2,1-2H3,(H,21,25)/t14-/m0/s1.
What are the key properties of methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9087104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).