2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C18H22N2O3S — CID 18092954

IUPAC2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CC2)C(=S)NC1c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-12-15(17(21)23-11-10-22-2)16(13-6-4-3-5-7-13)19-18(24)20(12)14-8-9-14/h3-7,14,16H,8-11H2,1-2H3,(H,19,24)
InChIKeyIWKYWAZFCNPDKN-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.54
Rot. Bonds6

About 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 18092954) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID18092954
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C2CC2)C(=S)NC1c1ccccc1
InChIInChI=1S/C18H22N2O3S/c1-12-15(17(21)23-11-10-22-2)16(13-6-4-3-5-7-13)19-18(24)20(12)14-8-9-14/h3-7,14,16H,8-11H2,1-2H3,(H,19,24)
InChIKeyIWKYWAZFCNPDKN-UHFFFAOYSA-N
XLogP2.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-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

2-methoxyethyl 6-(2-chlorophenyl)-3-cyclopropyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092955
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087164
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649792
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649788
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172
2-methoxyethyl (6S)-6-(4-chlorophenyl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651181
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
2-methoxyethyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 21235443
2-methoxyethyl 3,4-dimethyl-6-[3-[(2-phenylsulfanylacetyl)amino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42765497
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 18092954) is 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C2CC2)C(=S)NC1c1ccccc1.
What is the InChIKey of 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IWKYWAZFCNPDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-15(17(21)23-11-10-22-2)16(13-6-4-3-5-7-13)19-18(24)20(12)14-8-9-14/h3-7,14,16H,8-11H2,1-2H3,(H,19,24).
What are the key properties of 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18092954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).