methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H14ClFN2O4S — CID 10159152

IUPACmethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C19H14ClFN2O4S/c1-25-18(24)15-16(9-2-4-10(21)5-3-9)22-19(28)23-17(15)11-6-13-14(7-12(11)20)27-8-26-13/h2-7,17H,8H2,1H3,(H2,22,23,28)
InChIKeyVOXLAZCFXYMTDV-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.31
Rot. Bonds3

About methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10159152) has the molecular formula C19H14ClFN2O4S and a molecular weight of 420.85 g/mol. Its IUPAC name is methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10159152
Molecular FormulaC19H14ClFN2O4S
Molecular Weight420.85 g/mol
Exact Mass420.03
IUPAC Namemethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C19H14ClFN2O4S/c1-25-18(24)15-16(9-2-4-10(21)5-3-9)22-19(28)23-17(15)11-6-13-14(7-12(11)20)27-8-26-13/h2-7,17H,8H2,1H3,(H2,22,23,28)
InChIKeyVOXLAZCFXYMTDV-UHFFFAOYSA-N
XLogP3.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.31
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 (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10136470
methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10139456
methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 8652571
methyl (4R)-6-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541438
methyl 2-[(4S)-4-(2,4-difluorophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 9071513
4-(6-chloro-1,3-benzodioxol-5-yl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10111683
methyl (4R)-6-(4-chlorophenyl)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541420
ethyl (4S)-4-(2-chloro-4,5-dimethoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26366188
1-[(4S)-6-(4-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069795
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
methyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858845

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10159152) is methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1cc2c(cc1Cl)OCO2.
What is the InChIKey of methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VOXLAZCFXYMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4S/c1-25-18(24)15-16(9-2-4-10(21)5-3-9)22-19(28)23-17(15)11-6-13-14(7-12(11)20)27-8-26-13/h2-7,17H,8H2,1H3,(H2,22,23,28).
What are the key properties of methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 420.85 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10159152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).