methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

C21H21N3O3S — CID 24502522

IUPACmethyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccccc1C1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-12-8-10-14(11-9-12)23-19(25)17-13(2)22-21(28)24-18(17)15-6-4-5-7-16(15)20(26)27-3/h4-11,18H,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyQDHSELWPWSNZPF-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (PubChem CID 24502522) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
PubChem CID24502522
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Namemethyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccccc1C1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C21H21N3O3S/c1-12-8-10-14(11-9-12)23-19(25)17-13(2)22-21(28)24-18(17)15-6-4-5-7-16(15)20(26)27-3/h4-11,18H,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyQDHSELWPWSNZPF-UHFFFAOYSA-N
XLogP3.21
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4R)-4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871507
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851182
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1103283
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1049705
4-(2-methoxynaphthalen-1-yl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3108016
4-(4-ethylphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46802525
N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866779

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (CID 24502522) is methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is COC(=O)c1ccccc1C1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The InChIKey is QDHSELWPWSNZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-12-8-10-14(11-9-12)23-19(25)17-13(2)22-21(28)24-18(17)15-6-4-5-7-16(15)20(26)27-3/h4-11,18H,1-3H3,(H,23,25)(H2,22,24,28).
What are the key properties of methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is sourced from PubChem (CID 24502522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).