[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate

C23H23FN2O3S — CID 110528164

IUPAC[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate
SMILESCCCN1C(=S)NC(c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(C(C)=O)=C1C
InChIInChI=1S/C23H23FN2O3S/c1-4-13-26-14(2)20(15(3)27)21(25-23(26)30)16-7-11-19(12-8-16)29-22(28)17-5-9-18(24)10-6-17/h5-12,21H,4,13H2,1-3H3,(H,25,30)
InChIKeyQMCDSKZRYQJAPT-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.55
Rot. Bonds6

About [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate

[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate (PubChem CID 110528164) has the molecular formula C23H23FN2O3S and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate
PubChem CID110528164
Molecular FormulaC23H23FN2O3S
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate
SMILESCCCN1C(=S)NC(c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(C(C)=O)=C1C
InChIInChI=1S/C23H23FN2O3S/c1-4-13-26-14(2)20(15(3)27)21(25-23(26)30)16-7-11-19(12-8-16)29-22(28)17-5-9-18(24)10-6-17/h5-12,21H,4,13H2,1-3H3,(H,25,30)
InChIKeyQMCDSKZRYQJAPT-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[6-(3-ethoxy-4-propan-2-yloxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528010
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528549
[4-(1-methyl-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-4-yl)phenyl] 4-fluorobenzoate
CID 110529068
(6R)-5-acetyl-4-methyl-6-phenyl-3-propyl-1,6-dihydropyrimidin-2-one
CID 8009207
[4-methyl-6-(4-propan-2-ylphenyl)-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110527781
3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863932
methyl 6-ethyl-4-[4-(4-fluorobenzoyl)oxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845813
ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11930636
ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615315
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528138
1-[6-(3,5-dichloro-2,4-dimethoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528124

Frequently Asked Questions

What is the IUPAC name of [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate?
The IUPAC name of [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate (CID 110528164) is [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate is CCCN1C(=S)NC(c2ccc(OC(=O)c3ccc(F)cc3)cc2)C(C(C)=O)=C1C.
What is the InChIKey of [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate?
The InChIKey is QMCDSKZRYQJAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3S/c1-4-13-26-14(2)20(15(3)27)21(25-23(26)30)16-7-11-19(12-8-16)29-22(28)17-5-9-18(24)10-6-17/h5-12,21H,4,13H2,1-3H3,(H,25,30).
What are the key properties of [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate?
[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate has a molecular weight of 426.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 110528164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).