methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

C24H21N4O3S+ — CID 5215973

IUPACmethyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2cccc[nH+]2)cc1
InChIInChI=1S/C24H20N4O3S/c1-31-23(30)17-12-10-16(11-13-17)21-19(22(29)26-18-9-5-6-14-25-18)20(27-24(32)28-21)15-7-3-2-4-8-15/h2-14,21H,1H3,(H,25,26,29)(H2,27,28,32)/p+1
InChIKeyWBLBYIQUPQARDK-UHFFFAOYSA-O
MW445.52 g/mol
LogP2.86
Rot. Bonds5

About methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate

methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (PubChem CID 5215973) has the molecular formula C24H21N4O3S+ and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
PubChem CID5215973
Molecular FormulaC24H21N4O3S+
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Namemethyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2cccc[nH+]2)cc1
InChIInChI=1S/C24H20N4O3S/c1-31-23(30)17-12-10-16(11-13-17)21-19(22(29)26-18-9-5-6-14-25-18)20(27-24(32)28-21)15-7-3-2-4-8-15/h2-14,21H,1H3,(H,25,26,29)(H2,27,28,32)/p+1
InChIKeyWBLBYIQUPQARDK-UHFFFAOYSA-O
XLogP2.86
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-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

4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5144219
methyl 4-[(4S)-5-acetyl-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 8652571
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009316
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41009315
4-[4-(2-methylpropyl)phenyl]-N,6-diphenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 142163498
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208
methyl (4R)-4,6-bis(4-chlorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541452
4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3567983
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 124541484
4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3456139
(4S)-4-(4-ethoxy-3-methoxyphenyl)-6-phenyl-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192703
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate (CID 5215973) is methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is COC(=O)c1ccc(C2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2cccc[nH+]2)cc1.
What is the InChIKey of methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
The InChIKey is WBLBYIQUPQARDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N4O3S/c1-31-23(30)17-12-10-16(11-13-17)21-19(22(29)26-18-9-5-6-14-25-18)20(27-24(32)28-21)15-7-3-2-4-8-15/h2-14,21H,1H3,(H,25,26,29)(H2,27,28,32)/p+1.
What are the key properties of methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate?
methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate has a molecular weight of 445.52 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-phenyl-5-(pyridin-1-ium-2-ylcarbamoyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate is sourced from PubChem (CID 5215973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).