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

C17H17F3N2O2S — CID 9087103

IUPACmethyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2S/c1-9-13(15(23)24-2)14(21-16(25)22(9)10-7-8-10)11-5-3-4-6-12(11)17(18,19)20/h3-6,10,14H,7-8H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeyRRGHIUSSGWDMQH-CQSZACIVSA-N
MW370.40 g/mol
LogP3.55
Rot. Bonds3

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

methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 9087103) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID9087103
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Namemethyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2S/c1-9-13(15(23)24-2)14(21-16(25)22(9)10-7-8-10)11-5-3-4-6-12(11)17(18,19)20/h3-6,10,14H,7-8H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeyRRGHIUSSGWDMQH-CQSZACIVSA-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 (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087104
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050
methyl (6R)-3-ethyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 713508
ethyl (6R)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 11944229
2-methoxyethyl 6-(2-chlorophenyl)-3-cyclopropyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092955
[3,4-dimethyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528766
methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502925
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502903
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502929
2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092954
(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 8727729

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 9087103) is methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C2CC2)C(=S)N[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RRGHIUSSGWDMQH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c1-9-13(15(23)24-2)14(21-16(25)22(9)10-7-8-10)11-5-3-4-6-12(11)17(18,19)20/h3-6,10,14H,7-8H2,1-2H3,(H,21,25)/t14-/m1/s1.
What are the key properties of methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(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 (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 9087103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).