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

C23H24ClN3O3S — CID 42994850

IUPAC[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2C(=S)NC(c3cccc(Cl)c3)C(C(=O)N3CCOCC3)=C2C)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-15-20(22(28)26-10-12-30-13-11-26)21(16-4-3-5-17(24)14-16)25-23(31)27(15)18-6-8-19(29-2)9-7-18/h3-9,14,21H,10-13H2,1-2H3,(H,25,31)
InChIKeyATWRFBFCUVAYAG-UHFFFAOYSA-N
MW457.98 g/mol
LogP3.92
Rot. Bonds4

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

[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 42994850) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID42994850
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(N2C(=S)NC(c3cccc(Cl)c3)C(C(=O)N3CCOCC3)=C2C)cc1
InChIInChI=1S/C23H24ClN3O3S/c1-15-20(22(28)26-10-12-30-13-11-26)21(16-4-3-5-17(24)14-16)25-23(31)27(15)18-6-8-19(29-2)9-7-18/h3-9,14,21H,10-13H2,1-2H3,(H,25,31)
InChIKeyATWRFBFCUVAYAG-UHFFFAOYSA-N
XLogP3.92
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 53.92
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

[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42992764
[(6R)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 2382508
methyl 6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18291733
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
methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354624
2-[4-[(6R)-3-(4-methoxyphenyl)-4-methyl-5-(morpholine-4-carbonyl)-2-oxo-1,6-dihydropyrimidin-6-yl]phenoxy]acetonitrile
CID 41139205
[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46627978
methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
[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 (6S)-3-(4-chlorophenyl)-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650862
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994816

Frequently Asked Questions

What is the IUPAC name of [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone (CID 42994850) is [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is COc1ccc(N2C(=S)NC(c3cccc(Cl)c3)C(C(=O)N3CCOCC3)=C2C)cc1.
What is the InChIKey of [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is ATWRFBFCUVAYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-15-20(22(28)26-10-12-30-13-11-26)21(16-4-3-5-17(24)14-16)25-23(31)27(15)18-6-8-19(29-2)9-7-18/h3-9,14,21H,10-13H2,1-2H3,(H,25,31).
What are the key properties of [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone?
[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 457.98 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42994850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).