2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one

C18H16FN5O — CID 58269385

IUPAC2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCn1cc(-c2cc(F)ccc2C2CC(=O)c3cnc(N)nc3C2)cn1
InChIInChI=1S/C18H16FN5O/c1-24-9-11(7-22-24)14-6-12(19)2-3-13(14)10-4-16-15(17(25)5-10)8-21-18(20)23-16/h2-3,6-10H,4-5H2,1H3,(H2,20,21,23)
InChIKeyOVRXLZMBNUCXBH-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.51
Rot. Bonds2

About 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one

2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 58269385) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID58269385
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one
SMILESCn1cc(-c2cc(F)ccc2C2CC(=O)c3cnc(N)nc3C2)cn1
InChIInChI=1S/C18H16FN5O/c1-24-9-11(7-22-24)14-6-12(19)2-3-13(14)10-4-16-15(17(25)5-10)8-21-18(20)23-16/h2-3,6-10H,4-5H2,1H3,(H2,20,21,23)
InChIKeyOVRXLZMBNUCXBH-UHFFFAOYSA-N
XLogP2.51
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one (CID 58269385) is 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one is Cn1cc(-c2cc(F)ccc2C2CC(=O)c3cnc(N)nc3C2)cn1.
What is the InChIKey of 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is OVRXLZMBNUCXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-24-9-11(7-22-24)14-6-12(19)2-3-13(14)10-4-16-15(17(25)5-10)8-21-18(20)23-16/h2-3,6-10H,4-5H2,1H3,(H2,20,21,23).
What are the key properties of 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one?
2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 337.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[4-fluoro-2-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 58269385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).