(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C20H20N2O3S — CID 91191435

IUPAC(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=S)NC(CO)C1C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-18(17(11-23)22-20(26)21-13)19(24)25-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17-18,23H,11-12H2,1H3,(H,22,26)
InChIKeyZTHROWNCFRNLNO-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.72
Rot. Bonds5

About (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91191435) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91191435
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=NC(=S)NC(CO)C1C(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-18(17(11-23)22-20(26)21-13)19(24)25-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17-18,23H,11-12H2,1H3,(H,22,26)
InChIKeyZTHROWNCFRNLNO-UHFFFAOYSA-N
XLogP2.72
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate 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

ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123555417
ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 4921449
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
5-O-benzyl 3-O-ethyl 2,4-dimethyl-6-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54223911
(4-methylphenyl)methyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921266
(4-methoxyphenyl)methyl 4-methyl-2-oxo-6-(3-phenoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921312
(4-phenylphenyl)methyl carbamate
CID 123751479
benzyl 4-methoxy-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91420780
benzyl (4aS,7S)-7-(2-hydroxyethyl)-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 90708006
(4-methylphenyl)methyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123986493
prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123249918
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91191435) is (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CC1=NC(=S)NC(CO)C1C(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZTHROWNCFRNLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-18(17(11-23)22-20(26)21-13)19(24)25-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,17-18,23H,11-12H2,1H3,(H,22,26).
What are the key properties of (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91191435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).