(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H30N2O3S — CID 3093637

IUPAC(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccccc1C1NC(=S)NC(C)=C1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C22H30N2O3S/c1-4-12-26-18-11-6-5-10-17(18)20-19(15(3)23-22(28)24-20)21(25)27-16-9-7-8-14(2)13-16/h5-6,10-11,14,16,20H,4,7-9,12-13H2,1-3H3,(H2,23,24,28)
InChIKeyJXJRGYWXZFSVTA-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.39
Rot. Bonds6

About (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3093637) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3093637
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccccc1C1NC(=S)NC(C)=C1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C22H30N2O3S/c1-4-12-26-18-11-6-5-10-17(18)20-19(15(3)23-22(28)24-20)21(25)27-16-9-7-8-14(2)13-16/h5-6,10-11,14,16,20H,4,7-9,12-13H2,1-3H3,(H2,23,24,28)
InChIKeyJXJRGYWXZFSVTA-UHFFFAOYSA-N
XLogP4.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-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

[(1S,3S)-3-methylcyclohexyl] (4S)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452259
[(1R,3S)-3-methylcyclohexyl] (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105074
[(1S,3S)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073460
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
(3-methylcyclohexyl) 4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836908
benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089313
[(1S,3S)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11879218
[(1S,3R)-3-methylcyclohexyl] (4R)-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11879217
[(1R,3R)-3-methylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11905094
[(1S,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11894448
[(1R,3S,4S)-3,4-dimethylcyclohexyl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11894450

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3093637) is (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccccc1C1NC(=S)NC(C)=C1C(=O)OC1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JXJRGYWXZFSVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-4-12-26-18-11-6-5-10-17(18)20-19(15(3)23-22(28)24-20)21(25)27-16-9-7-8-14(2)13-16/h5-6,10-11,14,16,20H,4,7-9,12-13H2,1-3H3,(H2,23,24,28).
What are the key properties of (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 402.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3093637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).