[6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone

C24H24F3N3O3S — CID 24503949

IUPAC[6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccccc2OC(F)F)NC(=S)N1c1ccc(C)c(F)c1
InChIInChI=1S/C24H24F3N3O3S/c1-14-7-8-16(13-18(14)25)30-15(2)20(22(31)29-9-11-32-12-10-29)21(28-24(30)34)17-5-3-4-6-19(17)33-23(26)27/h3-8,13,21,23H,9-12H2,1-2H3,(H,28,34)
InChIKeyUMBVNQMKZAJQBU-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.30
Rot. Bonds5

About [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone

[6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 24503949) has the molecular formula C24H24F3N3O3S and a molecular weight of 491.54 g/mol. Its IUPAC name is [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID24503949
Molecular FormulaC24H24F3N3O3S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name[6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccccc2OC(F)F)NC(=S)N1c1ccc(C)c(F)c1
InChIInChI=1S/C24H24F3N3O3S/c1-14-7-8-16(13-18(14)25)30-15(2)20(22(31)29-9-11-32-12-10-29)21(28-24(30)34)17-5-3-4-6-19(17)33-23(26)27/h3-8,13,21,23H,9-12H2,1-2H3,(H,28,34)
InChIKeyUMBVNQMKZAJQBU-UHFFFAOYSA-N
XLogP4.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (CID 24503949) is [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)C(c2ccccc2OC(F)F)NC(=S)N1c1ccc(C)c(F)c1.
What is the InChIKey of [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is UMBVNQMKZAJQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S/c1-14-7-8-16(13-18(14)25)30-15(2)20(22(31)29-9-11-32-12-10-29)21(28-24(30)34)17-5-3-4-6-19(17)33-23(26)27/h3-8,13,21,23H,9-12H2,1-2H3,(H,28,34).
What are the key properties of [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
[6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 491.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 24503949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).