8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid

C40H26F6N10O5 — CID 160508527

IUPAC8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
SMILESNc1cccc2c(=O)[nH]c(-c3cccc(C(F)(F)F)c3)nc12.O=C(Nc1cccc2c(=O)[nH]c(-c3cccc(C(F)(F)F)c3)nc12)c1cnccn1.O=C(O)c1cnccn1
InChIInChI=1S/C20H12F3N5O2.C15H10F3N3O.C5H4N2O2/c21-20(22,23)12-4-1-3-11(9-12)17-27-16-13(18(29)28-17)5-2-6-14(16)26-19(30)15-10-24-7-8-25-15;16-15(17,18)9-4-1-3-8(7-9)13-20-12-10(14(22)21-13)5-2-6-11(12)19;8-5(9)4-3-6-1-2-7-4/h1-10H,(H,26,30)(H,27,28,29);1-7H,19H2,(H,20,21,22);1-3H,(H,8,9)
InChIKeyQSSSDLQDFJLHPA-UHFFFAOYSA-N
MW840.70 g/mol
LogP7.02
Rot. Bonds5

About 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid

8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid (PubChem CID 160508527) has the molecular formula C40H26F6N10O5 and a molecular weight of 840.70 g/mol. Its IUPAC name is 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
PubChem CID160508527
Molecular FormulaC40H26F6N10O5
Molecular Weight840.70 g/mol
Exact Mass840.20
IUPAC Name8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
SMILESNc1cccc2c(=O)[nH]c(-c3cccc(C(F)(F)F)c3)nc12.O=C(Nc1cccc2c(=O)[nH]c(-c3cccc(C(F)(F)F)c3)nc12)c1cnccn1.O=C(O)c1cnccn1
InChIInChI=1S/C20H12F3N5O2.C15H10F3N3O.C5H4N2O2/c21-20(22,23)12-4-1-3-11(9-12)17-27-16-13(18(29)28-17)5-2-6-14(16)26-19(30)15-10-24-7-8-25-15;16-15(17,18)9-4-1-3-8(7-9)13-20-12-10(14(22)21-13)5-2-6-11(12)19;8-5(9)4-3-6-1-2-7-4/h1-10H,(H,26,30)(H,27,28,29);1-7H,19H2,(H,20,21,22);1-3H,(H,8,9)
InChIKeyQSSSDLQDFJLHPA-UHFFFAOYSA-N
XLogP7.02
TPSA235.48 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.70
LogP ≤ 57.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?
The IUPAC name of 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid (CID 160508527) is 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid.
What is the SMILES notation for 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?
The canonical SMILES for 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid is Nc1cccc2c(=O)[nH]c(-c3cccc(C(F)(F)F)c3)nc12.O=C(Nc1cccc2c(=O)[nH]c(-c3cccc(C(F)(F)F)c3)nc12)c1cnccn1.O=C(O)c1cnccn1.
What is the InChIKey of 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?
The InChIKey is QSSSDLQDFJLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O2.C15H10F3N3O.C5H4N2O2/c21-20(22,23)12-4-1-3-11(9-12)17-27-16-13(18(29)28-17)5-2-6-14(16)26-19(30)15-10-24-7-8-25-15;16-15(17,18)9-4-1-3-8(7-9)13-20-12-10(14(22)21-13)5-2-6-11(12)19;8-5(9)4-3-6-1-2-7-4/h1-10H,(H,26,30)(H,27,28,29);1-7H,19H2,(H,20,21,22);1-3H,(H,8,9).
What are the key properties of 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid?
8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid has a molecular weight of 840.70 g/mol, XLogP of 7.02, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid is sourced from PubChem (CID 160508527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).