methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21FN2O6S — CID 10139456

IUPACmethyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C22H21FN2O6S/c1-11(26)31-20-15(28-2)9-13(10-16(20)29-3)19-17(21(27)30-4)18(24-22(32)25-19)12-5-7-14(23)8-6-12/h5-10,19H,1-4H3,(H2,24,25,32)
InChIKeyAKXJWACRLSDEEJ-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.87
Rot. Bonds6

About methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10139456) has the molecular formula C22H21FN2O6S and a molecular weight of 460.48 g/mol. Its IUPAC name is methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10139456
Molecular FormulaC22H21FN2O6S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Namemethyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1cc(OC)c(OC(C)=O)c(OC)c1
InChIInChI=1S/C22H21FN2O6S/c1-11(26)31-20-15(28-2)9-13(10-16(20)29-3)19-17(21(27)30-4)18(24-22(32)25-19)12-5-7-14(23)8-6-12/h5-10,19H,1-4H3,(H2,24,25,32)
InChIKeyAKXJWACRLSDEEJ-UHFFFAOYSA-N
XLogP2.87
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 8652571
methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10136470
methyl 4-(6-chloro-1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10159152
[2,6-dimethoxy-4-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenyl] acetate
CID 10115180
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
1-[(4S)-6-(4-fluorophenyl)-4-(6-methoxynaphthalen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9069795
N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3739058
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
methyl 4-(3-bromo-4,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845853
methyl 4-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844271
methyl (4R)-6-(4-chlorophenyl)-4-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541468
methyl (4R)-6-(4-chlorophenyl)-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541438

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10139456) is methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1cc(OC)c(OC(C)=O)c(OC)c1.
What is the InChIKey of methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AKXJWACRLSDEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O6S/c1-11(26)31-20-15(28-2)9-13(10-16(20)29-3)19-17(21(27)30-4)18(24-22(32)25-19)12-5-7-14(23)8-6-12/h5-10,19H,1-4H3,(H2,24,25,32).
What are the key properties of methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetyloxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10139456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).