methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H18F2N2O4S — CID 9070053

IUPACmethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccc(OC)c(OC(F)F)c2)NC(=S)N1
InChIInChI=1S/C16H18F2N2O4S/c1-4-9-12(14(21)23-3)13(20-16(25)19-9)8-5-6-10(22-2)11(7-8)24-15(17)18/h5-7,13,15H,4H2,1-3H3,(H2,19,20,25)/t13-/m1/s1
InChIKeyVEVUGLQWWQGIBY-CYBMUJFWSA-N
MW372.39 g/mol
LogP2.65
Rot. Bonds6

About methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9070053) has the molecular formula C16H18F2N2O4S and a molecular weight of 372.39 g/mol. Its IUPAC name is methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9070053
Molecular FormulaC16H18F2N2O4S
Molecular Weight372.39 g/mol
Exact Mass372.10
IUPAC Namemethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccc(OC)c(OC(F)F)c2)NC(=S)N1
InChIInChI=1S/C16H18F2N2O4S/c1-4-9-12(14(21)23-3)13(20-16(25)19-9)8-5-6-10(22-2)11(7-8)24-15(17)18/h5-7,13,15H,4H2,1-3H3,(H2,19,20,25)/t13-/m1/s1
InChIKeyVEVUGLQWWQGIBY-CYBMUJFWSA-N
XLogP2.65
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9070110
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
2-methoxyethyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8872034
methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810970
methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25397894
methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10637260
methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9070011
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
methyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502474
(4S)-4-[4-(difluoromethoxy)-3-methoxyphenyl]-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41056818

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9070053) is methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccc(OC)c(OC(F)F)c2)NC(=S)N1.
What is the InChIKey of methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VEVUGLQWWQGIBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F2N2O4S/c1-4-9-12(14(21)23-3)13(20-16(25)19-9)8-5-6-10(22-2)11(7-8)24-15(17)18/h5-7,13,15H,4H2,1-3H3,(H2,19,20,25)/t13-/m1/s1.
What are the key properties of methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9070053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).