4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid

C17H14FN3O4 — CID 58234461

IUPAC4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)O)cc3C)c(=O)c2cc1F
InChIInChI=1S/C17H14FN3O4/c1-8-5-9(16(23)24)3-4-14(8)21-15(22)10-6-11(18)13(19-2)7-12(10)20-17(21)25/h3-7,19H,1-2H3,(H,20,25)(H,23,24)
InChIKeyTUADIJNIHOMMIV-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.87
Rot. Bonds3

About 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid

4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid (PubChem CID 58234461) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid
PubChem CID58234461
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid
SMILESCNc1cc2[nH]c(=O)n(-c3ccc(C(=O)O)cc3C)c(=O)c2cc1F
InChIInChI=1S/C17H14FN3O4/c1-8-5-9(16(23)24)3-4-14(8)21-15(22)10-6-11(18)13(19-2)7-12(10)20-17(21)25/h3-7,19H,1-2H3,(H,20,25)(H,23,24)
InChIKeyTUADIJNIHOMMIV-UHFFFAOYSA-N
XLogP1.87
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid (CID 58234461) is 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid is CNc1cc2[nH]c(=O)n(-c3ccc(C(=O)O)cc3C)c(=O)c2cc1F.
What is the InChIKey of 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid?
The InChIKey is TUADIJNIHOMMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-8-5-9(16(23)24)3-4-14(8)21-15(22)10-6-11(18)13(19-2)7-12(10)20-17(21)25/h3-7,19H,1-2H3,(H,20,25)(H,23,24).
What are the key properties of 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid?
4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid has a molecular weight of 343.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-methylbenzoic acid is sourced from PubChem (CID 58234461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).