2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C20H16ClFN4O — CID 87839881

IUPAC2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N)nc2c1C(=O)CC(c1ccc(F)cc1-c1cccc(Cl)n1)C2
InChIInChI=1S/C20H16ClFN4O/c1-10-19-16(26-20(23)24-10)7-11(8-17(19)27)13-6-5-12(22)9-14(13)15-3-2-4-18(21)25-15/h2-6,9,11H,7-8H2,1H3,(H2,23,24,26)
InChIKeyMCLIWQZHEDYMME-UHFFFAOYSA-N
MW382.83 g/mol
LogP4.13
Rot. Bonds2

About 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 87839881) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID87839881
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1nc(N)nc2c1C(=O)CC(c1ccc(F)cc1-c1cccc(Cl)n1)C2
InChIInChI=1S/C20H16ClFN4O/c1-10-19-16(26-20(23)24-10)7-11(8-17(19)27)13-6-5-12(22)9-14(13)15-3-2-4-18(21)25-15/h2-6,9,11H,7-8H2,1H3,(H2,23,24,26)
InChIKeyMCLIWQZHEDYMME-UHFFFAOYSA-N
XLogP4.13
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 87839881) is 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is Cc1nc(N)nc2c1C(=O)CC(c1ccc(F)cc1-c1cccc(Cl)n1)C2.
What is the InChIKey of 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MCLIWQZHEDYMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-10-19-16(26-20(23)24-10)7-11(8-17(19)27)13-6-5-12(22)9-14(13)15-3-2-4-18(21)25-15/h2-6,9,11H,7-8H2,1H3,(H2,23,24,26).
What are the key properties of 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?
2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 382.83 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[2-(6-chloro-2-pyridinyl)-4-fluorophenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 87839881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).