methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C18H22N2O3S — CID 24502898

IUPACmethyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=S)N(C3CC3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C18H22N2O3S/c1-4-23-14-9-5-12(6-10-14)16-15(17(21)22-3)11(2)20(13-7-8-13)18(24)19-16/h5-6,9-10,13,16H,4,7-8H2,1-3H3,(H,19,24)
InChIKeyKYKWJZQVAFKHQW-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.93
Rot. Bonds5

About methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24502898) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24502898
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=S)N(C3CC3)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C18H22N2O3S/c1-4-23-14-9-5-12(6-10-14)16-15(17(21)22-3)11(2)20(13-7-8-13)18(24)19-16/h5-6,9-10,13,16H,4,7-8H2,1-3H3,(H,19,24)
InChIKeyKYKWJZQVAFKHQW-UHFFFAOYSA-N
XLogP2.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-cyclopropyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092954
methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087104
ethyl (6S)-3-cyclopropyl-6-(4-imidazol-1-ylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 51646324
3-cyclopropyl-N-(2,5-dimethoxyphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615431
3-cyclopropyl-6-(3-ethoxy-4-hydroxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615426
methyl (6S)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864192
methyl (6R)-3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902566
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
propan-2-yl 3-cyclopropyl-4-methyl-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 18092969
ethyl (6S)-6-[4-(cyanomethoxy)phenyl]-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086188
methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864865
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 24502898) is methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOc1ccc(C2NC(=S)N(C3CC3)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KYKWJZQVAFKHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-23-14-9-5-12(6-10-14)16-15(17(21)22-3)11(2)20(13-7-8-13)18(24)19-16/h5-6,9-10,13,16H,4,7-8H2,1-3H3,(H,19,24).
What are the key properties of methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24502898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).