ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C19H21N3O3S — CID 8864121

IUPACethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=S)N[C@H](c2ccc(OCC#N)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C19H21N3O3S/c1-4-11-22-13(3)16(18(23)24-5-2)17(21-19(22)26)14-6-8-15(9-7-14)25-12-10-20/h4,6-9,17H,1,5,11-12H2,2-3H3,(H,21,26)/t17-/m1/s1
InChIKeyLTMCNMNUXAGCEH-QGZVFWFLSA-N
MW371.46 g/mol
LogP2.84
Rot. Bonds7

About ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8864121) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8864121
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Nameethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESC=CCN1C(=S)N[C@H](c2ccc(OCC#N)cc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C19H21N3O3S/c1-4-11-22-13(3)16(18(23)24-5-2)17(21-19(22)26)14-6-8-15(9-7-14)25-12-10-20/h4,6-9,17H,1,5,11-12H2,2-3H3,(H,21,26)/t17-/m1/s1
InChIKeyLTMCNMNUXAGCEH-QGZVFWFLSA-N
XLogP2.84
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864192
ethyl (6S)-6-(4-methoxycarbonylphenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11930636
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
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8649882
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8861029
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898
2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
CID 8871903
ethyl (6R)-6-[4-(dimethylcarbamoylamino)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7328998
ethyl 3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4044798
ethyl (6R)-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 9449592

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8864121) is ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is C=CCN1C(=S)N[C@H](c2ccc(OCC#N)cc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LTMCNMNUXAGCEH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-11-22-13(3)16(18(23)24-5-2)17(21-19(22)26)14-6-8-15(9-7-14)25-12-10-20/h4,6-9,17H,1,5,11-12H2,2-3H3,(H,21,26)/t17-/m1/s1.
What are the key properties of ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8864121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).