2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one

C38H41N7O4S2 — CID 159810352

IUPAC2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCCOC)nc(-c2ccccc2)c(C)c1=O.COc1ccc2c(c1)CC1(CCNCC1)c1c(OCC#N)nc(SCC#N)nc1-2
InChIInChI=1S/C21H21N5O2S.C17H20N2O2S/c1-27-15-2-3-16-14(12-15)13-21(4-8-24-9-5-21)17-18(16)25-20(29-11-7-23)26-19(17)28-10-6-22;1-4-10-19-16(20)13(2)15(14-8-6-5-7-9-14)18-17(19)22-12-11-21-3/h2-3,12,24H,4-5,8-11,13H2,1H3;4-9H,1,10-12H2,2-3H3
InChIKeyNKYDGZUHZOVPOK-UHFFFAOYSA-N
MW723.93 g/mol
LogP5.99
Rot. Bonds12

About 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one

2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 159810352) has the molecular formula C38H41N7O4S2 and a molecular weight of 723.93 g/mol. Its IUPAC name is 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one
PubChem CID159810352
Molecular FormulaC38H41N7O4S2
Molecular Weight723.93 g/mol
Exact Mass723.27
IUPAC Name2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCCOC)nc(-c2ccccc2)c(C)c1=O.COc1ccc2c(c1)CC1(CCNCC1)c1c(OCC#N)nc(SCC#N)nc1-2
InChIInChI=1S/C21H21N5O2S.C17H20N2O2S/c1-27-15-2-3-16-14(12-15)13-21(4-8-24-9-5-21)17-18(16)25-20(29-11-7-23)26-19(17)28-10-6-22;1-4-10-19-16(20)13(2)15(14-8-6-5-7-9-14)18-17(19)22-12-11-21-3/h2-3,12,24H,4-5,8-11,13H2,1H3;4-9H,1,10-12H2,2-3H3
InChIKeyNKYDGZUHZOVPOK-UHFFFAOYSA-N
XLogP5.99
TPSA147.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.93
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one (CID 159810352) is 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCCOC)nc(-c2ccccc2)c(C)c1=O.COc1ccc2c(c1)CC1(CCNCC1)c1c(OCC#N)nc(SCC#N)nc1-2.
What is the InChIKey of 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is NKYDGZUHZOVPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S.C17H20N2O2S/c1-27-15-2-3-16-14(12-15)13-21(4-8-24-9-5-21)17-18(16)25-20(29-11-7-23)26-19(17)28-10-6-22;1-4-10-19-16(20)13(2)15(14-8-6-5-7-9-14)18-17(19)22-12-11-21-3/h2-3,12,24H,4-5,8-11,13H2,1H3;4-9H,1,10-12H2,2-3H3.
What are the key properties of 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one?
2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 723.93 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethylsulfanyl)-8-methoxyspiro[6H-benzo[h]quinazoline-5,4'-piperidine]-4-yl]oxyacetonitrile;2-(2-methoxyethylsulfanyl)-5-methyl-6-phenyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 159810352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).