4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile

C21H28N4O2S — CID 2765996

IUPAC4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile
SMILES[H]/N=c1\c2cc(OC)c(OC)cc2nc(SCCCC#N)n1C1CCCCCC1
InChIInChI=1S/C21H28N4O2S/c1-26-18-13-16-17(14-19(18)27-2)24-21(28-12-8-7-11-22)25(20(16)23)15-9-5-3-4-6-10-15/h13-15,23H,3-10,12H2,1-2H3/b23-20+
InChIKeyFRFXLMHHOZWWMO-BSYVCWPDSA-N
MW400.55 g/mol
LogP4.82
Rot. Bonds7

About 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile

4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile (PubChem CID 2765996) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile.

Molecular Properties

Compound Name4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile
PubChem CID2765996
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile
SMILES[H]/N=c1\c2cc(OC)c(OC)cc2nc(SCCCC#N)n1C1CCCCCC1
InChIInChI=1S/C21H28N4O2S/c1-26-18-13-16-17(14-19(18)27-2)24-21(28-12-8-7-11-22)25(20(16)23)15-9-5-3-4-6-10-15/h13-15,23H,3-10,12H2,1-2H3/b23-20+
InChIKeyFRFXLMHHOZWWMO-BSYVCWPDSA-N
XLogP4.82
TPSA83.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?
The IUPAC name of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile (CID 2765996) is 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile.
What is the SMILES notation for 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?
The canonical SMILES for 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile is [H]/N=c1\c2cc(OC)c(OC)cc2nc(SCCCC#N)n1C1CCCCCC1.
What is the InChIKey of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?
The InChIKey is FRFXLMHHOZWWMO-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-26-18-13-16-17(14-19(18)27-2)24-21(28-12-8-7-11-22)25(20(16)23)15-9-5-3-4-6-10-15/h13-15,23H,3-10,12H2,1-2H3/b23-20+.
What are the key properties of 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile?
4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile has a molecular weight of 400.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile is sourced from PubChem (CID 2765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).