methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

C24H25N3O4S — CID 24502925

IUPACmethyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccccc1C1NC(=S)N(C2CC2)C(C)=C1C(=O)Nc1ccccc1OC
InChIInChI=1S/C24H25N3O4S/c1-14-20(22(28)25-18-10-6-7-11-19(18)30-2)21(26-24(32)27(14)15-12-13-15)16-8-4-5-9-17(16)23(29)31-3/h4-11,15,21H,12-13H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyDUVXSKZDNHNHEB-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.79
Rot. Bonds6

About methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate

methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (PubChem CID 24502925) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
PubChem CID24502925
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Namemethyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccccc1C1NC(=S)N(C2CC2)C(C)=C1C(=O)Nc1ccccc1OC
InChIInChI=1S/C24H25N3O4S/c1-14-20(22(28)25-18-10-6-7-11-19(18)30-2)21(26-24(32)27(14)15-12-13-15)16-8-4-5-9-17(16)23(29)31-3/h4-11,15,21H,12-13H2,1-3H3,(H,25,28)(H,26,32)
InChIKeyDUVXSKZDNHNHEB-UHFFFAOYSA-N
XLogP3.79
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502956
methyl 2-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate
CID 24502442
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502903
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103
(6R)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxamide
CID 30201744
(6R)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650834
(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650830
2-methoxyethyl 6-(2-chlorophenyl)-3-cyclopropyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092955
methyl 3-(3,5-dimethylphenyl)-6-(2-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502445
3-cyclopropyl-N-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615431
(6R)-3-cyclopropyl-6-(2-fluorophenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42029526
N-(2-methoxyphenyl)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2921555

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The IUPAC name of methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate (CID 24502925) is methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is COC(=O)c1ccccc1C1NC(=S)N(C2CC2)C(C)=C1C(=O)Nc1ccccc1OC.
What is the InChIKey of methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
The InChIKey is DUVXSKZDNHNHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-14-20(22(28)25-18-10-6-7-11-19(18)30-2)21(26-24(32)27(14)15-12-13-15)16-8-4-5-9-17(16)23(29)31-3/h4-11,15,21H,12-13H2,1-3H3,(H,25,28)(H,26,32).
What are the key properties of methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate?
methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate has a molecular weight of 451.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyclopropyl-5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-6-yl]benzoate is sourced from PubChem (CID 24502925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).