methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

C25H27N3O4S — CID 42994807

IUPACmethyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)N(c3cccc(C)c3)C(C)=C2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H27N3O4S/c1-16-5-4-6-20(15-16)28-17(2)21(23(29)27-11-13-32-14-12-27)22(26-25(28)33)18-7-9-19(10-8-18)24(30)31-3/h4-10,15,22H,11-14H2,1-3H3,(H,26,33)
InChIKeyLPBVNISDOWGDJN-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.35
Rot. Bonds4

About methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (PubChem CID 42994807) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
PubChem CID42994807
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Namemethyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)N(c3cccc(C)c3)C(C)=C2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C25H27N3O4S/c1-16-5-4-6-20(15-16)28-17(2)21(23(29)27-11-13-32-14-12-27)22(26-25(28)33)18-7-9-19(10-8-18)24(30)31-3/h4-10,15,22H,11-14H2,1-3H3,(H,26,33)
InChIKeyLPBVNISDOWGDJN-UHFFFAOYSA-N
XLogP3.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650163
methyl 4-[5-(dimethylcarbamoyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 42994806
[6-(4-chloro-3-nitrophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46802476
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
[6-(4-bromothiophen-2-yl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46627978
[6-(3-chlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42992764
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
[(6R)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 2382508
[6-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 42994850
[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-6-(3-methylphenyl)-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8970083
methyl 3-(2,5-dimethylphenyl)-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995949

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The IUPAC name of methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (CID 42994807) is methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is COC(=O)c1ccc(C2NC(=S)N(c3cccc(C)c3)C(C)=C2C(=O)N2CCOCC2)cc1.
What is the InChIKey of methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The InChIKey is LPBVNISDOWGDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-16-5-4-6-20(15-16)28-17(2)21(23(29)27-11-13-32-14-12-27)22(26-25(28)33)18-7-9-19(10-8-18)24(30)31-3/h4-10,15,22H,11-14H2,1-3H3,(H,26,33).
What are the key properties of methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate has a molecular weight of 465.58 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methyl-3-(3-methylphenyl)-5-(morpholine-4-carbonyl)-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is sourced from PubChem (CID 42994807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).