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

C16H16F2N2O3S — CID 8652495

IUPACprop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OC(F)F
InChIInChI=1S/C16H16F2N2O3S/c1-3-8-22-14(21)12-9(2)19-16(24)20-13(12)10-6-4-5-7-11(10)23-15(17)18/h3-7,13,15H,1,8H2,2H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyTXRSKOJYCZWUMJ-CYBMUJFWSA-N
MW354.38 g/mol
LogP2.81
Rot. Bonds6

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

prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8652495) has the molecular formula C16H16F2N2O3S and a molecular weight of 354.38 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8652495
Molecular FormulaC16H16F2N2O3S
Molecular Weight354.38 g/mol
Exact Mass354.08
IUPAC Nameprop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OC(F)F
InChIInChI=1S/C16H16F2N2O3S/c1-3-8-22-14(21)12-9(2)19-16(24)20-13(12)10-6-4-5-7-11(10)23-15(17)18/h3-7,13,15H,1,8H2,2H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyTXRSKOJYCZWUMJ-CYBMUJFWSA-N
XLogP2.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (4S)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7819283
prop-2-enyl (4R)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123799
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
methyl (4R)-6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1122262
N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4998843
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571
ethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2386551
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
1-[(4R)-4-[2-(difluoromethoxy)phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651931
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 976607
2-ethylsulfanylethyl 4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103190

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8652495) is prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1OC(F)F.
What is the InChIKey of prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TXRSKOJYCZWUMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16F2N2O3S/c1-3-8-22-14(21)12-9(2)19-16(24)20-13(12)10-6-4-5-7-11(10)23-15(17)18/h3-7,13,15H,1,8H2,2H3,(H2,19,20,24)/t13-/m1/s1.
What are the key properties of prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 354.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8652495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).