methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22F2N2O3S — CID 9070011

IUPACmethyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](c2cc(C)c(OC(F)F)c(C)c2)NC(=S)N1
InChIInChI=1S/C18H22F2N2O3S/c1-5-6-12-13(16(23)24-4)14(22-18(26)21-12)11-7-9(2)15(10(3)8-11)25-17(19)20/h7-8,14,17H,5-6H2,1-4H3,(H2,21,22,26)/t14-/m0/s1
InChIKeyJAFVZSRDJHMBMA-AWEZNQCLSA-N
MW384.45 g/mol
LogP3.65
Rot. Bonds6

About methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9070011) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9070011
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC Namemethyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)[C@H](c2cc(C)c(OC(F)F)c(C)c2)NC(=S)N1
InChIInChI=1S/C18H22F2N2O3S/c1-5-6-12-13(16(23)24-4)14(22-18(26)21-12)11-7-9(2)15(10(3)8-11)25-17(19)20/h7-8,14,17H,5-6H2,1-4H3,(H2,21,22,26)/t14-/m0/s1
InChIKeyJAFVZSRDJHMBMA-AWEZNQCLSA-N
XLogP3.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652462
methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810977
methyl (6R)-6-[4-(difluoromethoxy)-3,5-dimethylphenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822080
methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9070053
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652456
ethyl (4R)-4-(3-bromo-4-fluorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651586
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10637260
methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25397894

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9070011) is methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)[C@H](c2cc(C)c(OC(F)F)c(C)c2)NC(=S)N1.
What is the InChIKey of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JAFVZSRDJHMBMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-5-6-12-13(16(23)24-4)14(22-18(26)21-12)11-7-9(2)15(10(3)8-11)25-17(19)20/h7-8,14,17H,5-6H2,1-4H3,(H2,21,22,26)/t14-/m0/s1.
What are the key properties of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9070011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).