2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C22H21FN4O2 — CID 69451074

IUPAC2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCCOc1cccc(-c2cccnc2F)c1C1CC(=O)c2c(C)nc(N)nc2C1
InChIInChI=1S/C22H21FN4O2/c1-3-29-18-8-4-6-14(15-7-5-9-25-21(15)23)20(18)13-10-16-19(17(28)11-13)12(2)26-22(24)27-16/h4-9,13H,3,10-11H2,1-2H3,(H2,24,26,27)
InChIKeyMSZZEVIBCZYQJS-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.88
Rot. Bonds4

About 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 69451074) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID69451074
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCCOc1cccc(-c2cccnc2F)c1C1CC(=O)c2c(C)nc(N)nc2C1
InChIInChI=1S/C22H21FN4O2/c1-3-29-18-8-4-6-14(15-7-5-9-25-21(15)23)20(18)13-10-16-19(17(28)11-13)12(2)26-22(24)27-16/h4-9,13H,3,10-11H2,1-2H3,(H2,24,26,27)
InChIKeyMSZZEVIBCZYQJS-UHFFFAOYSA-N
XLogP3.88
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 69451074) is 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is CCOc1cccc(-c2cccnc2F)c1C1CC(=O)c2c(C)nc(N)nc2C1.
What is the InChIKey of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MSZZEVIBCZYQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-3-29-18-8-4-6-14(15-7-5-9-25-21(15)23)20(18)13-10-16-19(17(28)11-13)12(2)26-22(24)27-16/h4-9,13H,3,10-11H2,1-2H3,(H2,24,26,27).
What are the key properties of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 392.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 69451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).