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

C20H18BrFN2OS — CID 56588743

IUPAC1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)NC1c1cccc(F)c1
InChIInChI=1S/C20H18BrFN2OS/c1-12-18(13(2)25)19(15-4-3-5-17(22)10-15)23-20(26)24(12)11-14-6-8-16(21)9-7-14/h3-10,19H,11H2,1-2H3,(H,23,26)
InChIKeyMXUFGKKLIJNPHT-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.88
Rot. Bonds4

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

1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 56588743) has the molecular formula C20H18BrFN2OS and a molecular weight of 433.35 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID56588743
Molecular FormulaC20H18BrFN2OS
Molecular Weight433.35 g/mol
Exact Mass432.03
IUPAC Name1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)NC1c1cccc(F)c1
InChIInChI=1S/C20H18BrFN2OS/c1-12-18(13(2)25)19(15-4-3-5-17(22)10-15)23-20(26)24(12)11-14-6-8-16(21)9-7-14/h3-10,19H,11H2,1-2H3,(H,23,26)
InChIKeyMXUFGKKLIJNPHT-UHFFFAOYSA-N
XLogP4.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528522
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
3-[(6R)-6-(3-fluorophenyl)-5-(2-methoxyethoxycarbonyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8864057
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
[6-(3-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528324
[6-(4-bromophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 3515563
3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 4969112
methyl (6S)-3-benzyl-2-[(3-chlorophenyl)methylimino]-6-(3-fluorophenyl)-4-methyl-1,6-dihydropyrimidine-5-carboxylate
CID 135871476
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649496
ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 56588743) is 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(C)N(Cc2ccc(Br)cc2)C(=S)NC1c1cccc(F)c1.
What is the InChIKey of 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is MXUFGKKLIJNPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2OS/c1-12-18(13(2)25)19(15-4-3-5-17(22)10-15)23-20(26)24(12)11-14-6-8-16(21)9-7-14/h3-10,19H,11H2,1-2H3,(H,23,26).
What are the key properties of 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 433.35 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 56588743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).