ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H22N4O2S — CID 51646324

IUPACethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-26-19(25)17-13(2)24(16-8-9-16)20(27)22-18(17)14-4-6-15(7-5-14)23-11-10-21-12-23/h4-7,10-12,16,18H,3,8-9H2,1-2H3,(H,22,27)/t18-/m0/s1
InChIKeyNGFZDLMMGCKIST-SFHVURJKSA-N
MW382.49 g/mol
LogP3.10
Rot. Bonds5

About ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 51646324) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID51646324
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Nameethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C20H22N4O2S/c1-3-26-19(25)17-13(2)24(16-8-9-16)20(27)22-18(17)14-4-6-15(7-5-14)23-11-10-21-12-23/h4-7,10-12,16,18H,3,8-9H2,1-2H3,(H,22,27)/t18-/m0/s1
InChIKeyNGFZDLMMGCKIST-SFHVURJKSA-N
XLogP3.10
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-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

ethyl 6-(4-imidazol-1-ylphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615315
2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092954
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087080
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
2-methoxyethyl (6R)-3-cyclopentyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649792
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
ethyl 3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914661
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
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
ethyl (6S)-3-cyclopropyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086174

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 51646324) is ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C2CC2)C(=S)N[C@H]1c1ccc(-n2ccnc2)cc1.
What is the InChIKey of ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NGFZDLMMGCKIST-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-3-26-19(25)17-13(2)24(16-8-9-16)20(27)22-18(17)14-4-6-15(7-5-14)23-11-10-21-12-23/h4-7,10-12,16,18H,3,8-9H2,1-2H3,(H,22,27)/t18-/m0/s1.
What are the key properties of ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 51646324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).