(E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile

C20H17ClN4O — CID 121448171

IUPAC(E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCOc1cc(-c2c(C)cc(/C=C/C#N)cc2C)c2nc(Cl)nc(N)c2c1
InChIInChI=1S/C20H17ClN4O/c1-11-7-13(5-4-6-22)8-12(2)17(11)15-9-14(26-3)10-16-18(15)24-20(21)25-19(16)23/h4-5,7-10H,1-3H3,(H2,23,24,25)/b5-4+
InChIKeyIEPRDNXXLXLNAY-SNAWJCMRSA-N
MW364.84 g/mol
LogP4.69
Rot. Bonds3

About (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 121448171) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID121448171
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name(E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCOc1cc(-c2c(C)cc(/C=C/C#N)cc2C)c2nc(Cl)nc(N)c2c1
InChIInChI=1S/C20H17ClN4O/c1-11-7-13(5-4-6-22)8-12(2)17(11)15-9-14(26-3)10-16-18(15)24-20(21)25-19(16)23/h4-5,7-10H,1-3H3,(H2,23,24,25)/b5-4+
InChIKeyIEPRDNXXLXLNAY-SNAWJCMRSA-N
XLogP4.69
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile (CID 121448171) is (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile is COc1cc(-c2c(C)cc(/C=C/C#N)cc2C)c2nc(Cl)nc(N)c2c1.
What is the InChIKey of (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is IEPRDNXXLXLNAY-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H17ClN4O/c1-11-7-13(5-4-6-22)8-12(2)17(11)15-9-14(26-3)10-16-18(15)24-20(21)25-19(16)23/h4-5,7-10H,1-3H3,(H2,23,24,25)/b5-4+.
What are the key properties of (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 364.84 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-amino-2-chloro-6-methoxyquinazolin-8-yl)-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 121448171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).