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

C21H22BrN3O2S2 — CID 46627978

IUPAC[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Br)cs2)NC(=S)N1c1cccc(C)c1
InChIInChI=1S/C21H22BrN3O2S2/c1-13-4-3-5-16(10-13)25-14(2)18(20(26)24-6-8-27-9-7-24)19(23-21(25)28)17-11-15(22)12-29-17/h3-5,10-12,19H,6-9H2,1-2H3,(H,23,28)
InChIKeyGCGMWNUWFVZTNY-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.39
Rot. Bonds3

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

[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 46627978) has the molecular formula C21H22BrN3O2S2 and a molecular weight of 492.46 g/mol. Its IUPAC name is [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID46627978
Molecular FormulaC21H22BrN3O2S2
Molecular Weight492.46 g/mol
Exact Mass491.03
IUPAC Name[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Br)cs2)NC(=S)N1c1cccc(C)c1
InChIInChI=1S/C21H22BrN3O2S2/c1-13-4-3-5-16(10-13)25-14(2)18(20(26)24-6-8-27-9-7-24)19(23-21(25)28)17-11-15(22)12-29-17/h3-5,10-12,19H,6-9H2,1-2H3,(H,23,28)
InChIKeyGCGMWNUWFVZTNY-UHFFFAOYSA-N
XLogP4.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994807
[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802476
[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42992764
[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42994850
[(6R)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 2382508
[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7859084
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 3980140
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
[6-[2-(difluoromethoxy)phenyl]-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 24503949
methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864334
methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090

Frequently Asked Questions

What is the IUPAC name of [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (CID 46627978) is [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)C(c2cc(Br)cs2)NC(=S)N1c1cccc(C)c1.
What is the InChIKey of [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is GCGMWNUWFVZTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S2/c1-13-4-3-5-16(10-13)25-14(2)18(20(26)24-6-8-27-9-7-24)19(23-21(25)28)17-11-15(22)12-29-17/h3-5,10-12,19H,6-9H2,1-2H3,(H,23,28).
What are the key properties of [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 492.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46627978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).