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

C21H28N4O3S — CID 8864865

IUPACmethyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCN1C(=S)N[C@H](c2ccc(OCC#N)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H28N4O3S/c1-5-24(6-2)12-13-25-15(3)18(20(26)27-4)19(23-21(25)29)16-7-9-17(10-8-16)28-14-11-22/h7-10,19H,5-6,12-14H2,1-4H3,(H,23,29)/t19-/m1/s1
InChIKeyRYPLQMAUZSJKNA-LJQANCHMSA-N
MW416.55 g/mol
LogP2.61
Rot. Bonds9

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

methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8864865) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8864865
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Namemethyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN(CC)CCN1C(=S)N[C@H](c2ccc(OCC#N)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H28N4O3S/c1-5-24(6-2)12-13-25-15(3)18(20(26)27-4)19(23-21(25)29)16-7-9-17(10-8-16)28-14-11-22/h7-10,19H,5-6,12-14H2,1-4H3,(H,23,29)/t19-/m1/s1
InChIKeyRYPLQMAUZSJKNA-LJQANCHMSA-N
XLogP2.61
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (6R)-6-[4-(cyanomethoxy)phenyl]-4-methyl-3-prop-2-enyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864121
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604
methyl 3-cyclopropyl-6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502898
3-[(6R)-5-methoxycarbonyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-3-yl]propyl-dimethylazanium
CID 8863932
ethyl (6S)-6-[4-(cyanomethoxy)phenyl]-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086188
methyl (6R)-3-ethyl-6-[4-(ethylcarbamoylamino)phenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7216292
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587
methyl (6S)-6-(3-bromo-4-fluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448994
methyl (6R)-3-ethyl-4-methyl-6-[4-(3-methylbutanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7429294
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872102

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8864865) is methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCN(CC)CCN1C(=S)N[C@H](c2ccc(OCC#N)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RYPLQMAUZSJKNA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-5-24(6-2)12-13-25-15(3)18(20(26)27-4)19(23-21(25)29)16-7-9-17(10-8-16)28-14-11-22/h7-10,19H,5-6,12-14H2,1-4H3,(H,23,29)/t19-/m1/s1.
What are the key properties of methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[4-(cyanomethoxy)phenyl]-3-[2-(diethylamino)ethyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8864865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).