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

C22H22ClN3O2S — CID 42992764

IUPAC[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cccc(Cl)c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C22H22ClN3O2S/c1-15-19(21(27)25-10-12-28-13-11-25)20(16-6-5-7-17(23)14-16)24-22(29)26(15)18-8-3-2-4-9-18/h2-9,14,20H,10-13H2,1H3,(H,24,29)
InChIKeyKLUZFXLCIGGZTI-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.91
Rot. Bonds3

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

[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 42992764) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID42992764
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cccc(Cl)c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C22H22ClN3O2S/c1-15-19(21(27)25-10-12-28-13-11-25)20(16-6-5-7-17(23)14-16)24-22(29)26(15)18-8-3-2-4-9-18/h2-9,14,20H,10-13H2,1H3,(H,24,29)
InChIKeyKLUZFXLCIGGZTI-UHFFFAOYSA-N
XLogP3.91
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.91
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

[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
[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802476
methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994807
[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46627978
[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
N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 46802451
[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7859084
4-(3-chlorophenyl)-2,6-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylic acid
CID 18318320
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208
methyl (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
(6R)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,6-diphenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25414809

Frequently Asked Questions

What is the IUPAC name of [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (CID 42992764) is [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)C(c2cccc(Cl)c2)NC(=S)N1c1ccccc1.
What is the InChIKey of [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is KLUZFXLCIGGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-15-19(21(27)25-10-12-28-13-11-25)20(16-6-5-7-17(23)14-16)24-22(29)26(15)18-8-3-2-4-9-18/h2-9,14,20H,10-13H2,1H3,(H,24,29).
What are the key properties of [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 427.96 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42992764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).