methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H17F3N2O2S — CID 8652450

IUPACmethyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)NC(=S)N1
InChIInChI=1S/C16H17F3N2O2S/c1-3-5-11-12(14(22)23-2)13(21-15(24)20-11)9-6-4-7-10(8-9)16(17,18)19/h4,6-8,13H,3,5H2,1-2H3,(H2,20,21,24)/t13-/m1/s1
InChIKeyWHNBKXZEBLTOLR-CYBMUJFWSA-N
MW358.39 g/mol
LogP3.45
Rot. Bonds4

About methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8652450) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8652450
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Namemethyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)NC(=S)N1
InChIInChI=1S/C16H17F3N2O2S/c1-3-5-11-12(14(22)23-2)13(21-15(24)20-11)9-6-4-7-10(8-9)16(17,18)19/h4,6-8,13H,3,5H2,1-2H3,(H2,20,21,24)/t13-/m1/s1
InChIKeyWHNBKXZEBLTOLR-CYBMUJFWSA-N
XLogP3.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8652450) is methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)NC(=S)N1.
What is the InChIKey of methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WHNBKXZEBLTOLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-3-5-11-12(14(22)23-2)13(21-15(24)20-11)9-6-4-7-10(8-9)16(17,18)19/h4,6-8,13H,3,5H2,1-2H3,(H2,20,21,24)/t13-/m1/s1.
What are the key properties of methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8652450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).