1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C22H23FN2O2S — CID 110528549

IUPAC1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCN1C(=S)NC(c2ccc(OCc3ccccc3F)cc2)C(C(C)=O)=C1C
InChIInChI=1S/C22H23FN2O2S/c1-4-25-14(2)20(15(3)26)21(24-22(25)28)16-9-11-18(12-10-16)27-13-17-7-5-6-8-19(17)23/h5-12,21H,4,13H2,1-3H3,(H,24,28)
InChIKeyUGSGWQDSYMYTNK-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.52
Rot. Bonds6

About 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528549) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528549
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCN1C(=S)NC(c2ccc(OCc3ccccc3F)cc2)C(C(C)=O)=C1C
InChIInChI=1S/C22H23FN2O2S/c1-4-25-14(2)20(15(3)26)21(24-22(25)28)16-9-11-18(12-10-16)27-13-17-7-5-6-8-19(17)23/h5-12,21H,4,13H2,1-3H3,(H,24,28)
InChIKeyUGSGWQDSYMYTNK-UHFFFAOYSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528661
1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528522
[3-ethyl-4-methyl-6-(4-propoxyphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528274
1-[6-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528679
[4-(5-acetyl-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl)phenyl] 4-fluorobenzoate
CID 110528164
1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528968
5-acetyl-3-ethyl-4-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 11737016
ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966
1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529083
[6-(4-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 3515563
methyl (6S)-6-(3-bromo-4-fluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448994
(5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
CID 134692551

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528549) is 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCN1C(=S)NC(c2ccc(OCc3ccccc3F)cc2)C(C(C)=O)=C1C.
What is the InChIKey of 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is UGSGWQDSYMYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-4-25-14(2)20(15(3)26)21(24-22(25)28)16-9-11-18(12-10-16)27-13-17-7-5-6-8-19(17)23/h5-12,21H,4,13H2,1-3H3,(H,24,28).
What are the key properties of 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 398.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).