3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione

C13H12FN3O2 — CID 90723524

IUPAC3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione
SMILESC=CC(=C)n1c(=O)[nH]c2cc(NC)c(F)cc2c1=O
InChIInChI=1S/C13H12FN3O2/c1-4-7(2)17-12(18)8-5-9(14)11(15-3)6-10(8)16-13(17)19/h4-6,15H,1-2H2,3H3,(H,16,19)
InChIKeySBFWUXCLCBKHGL-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.53
Rot. Bonds3

About 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione

3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione (PubChem CID 90723524) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione
PubChem CID90723524
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione
SMILESC=CC(=C)n1c(=O)[nH]c2cc(NC)c(F)cc2c1=O
InChIInChI=1S/C13H12FN3O2/c1-4-7(2)17-12(18)8-5-9(14)11(15-3)6-10(8)16-13(17)19/h4-6,15H,1-2H2,3H3,(H,16,19)
InChIKeySBFWUXCLCBKHGL-UHFFFAOYSA-N
XLogP1.53
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione (CID 90723524) is 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione is C=CC(=C)n1c(=O)[nH]c2cc(NC)c(F)cc2c1=O.
What is the InChIKey of 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione?
The InChIKey is SBFWUXCLCBKHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-4-7(2)17-12(18)8-5-9(14)11(15-3)6-10(8)16-13(17)19/h4-6,15H,1-2H2,3H3,(H,16,19).
What are the key properties of 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione?
3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione has a molecular weight of 261.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-buta-1,3-dien-2-yl-6-fluoro-7-(methylamino)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 90723524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).