7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one

C17H16FN5O2 — CID 175132814

IUPAC7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one
SMILESNCC(=CF)COc1ccc2c(=O)n(Cc3ncccn3)cnc2c1
InChIInChI=1S/C17H16FN5O2/c18-7-12(8-19)10-25-13-2-3-14-15(6-13)22-11-23(17(14)24)9-16-20-4-1-5-21-16/h1-7,11H,8-10,19H2
InChIKeyFEZNJXZTVHMXAB-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.43
Rot. Bonds6

About 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one

7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one (PubChem CID 175132814) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one
PubChem CID175132814
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one
SMILESNCC(=CF)COc1ccc2c(=O)n(Cc3ncccn3)cnc2c1
InChIInChI=1S/C17H16FN5O2/c18-7-12(8-19)10-25-13-2-3-14-15(6-13)22-11-23(17(14)24)9-16-20-4-1-5-21-16/h1-7,11H,8-10,19H2
InChIKeyFEZNJXZTVHMXAB-UHFFFAOYSA-N
XLogP1.43
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine
CID 142460811
(E)-3-fluoro-2-[(4-pyrimidin-2-ylphenoxy)methyl]prop-2-en-1-amine;hydrochloride
CID 162309300
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one
CID 146453960
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
7-methoxy-3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 75470429
(E)-3-fluoro-2-[[4-(1,3-oxazol-2-yl)phenoxy]methyl]prop-2-en-1-amine
CID 150452876
(E)-3-fluoro-2-[(2-pyridin-4-ylquinolin-6-yl)oxymethyl]prop-2-en-1-amine
CID 175408443
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
7-fluoro-3-[[3-[(7-fluoro-4-oxoquinazolin-3-yl)methyl]phenyl]methyl]quinazolin-4-one
CID 27076082
3-benzyl-7-fluoroquinazolin-4-one
CID 17474862
7-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]quinazolin-4-one
CID 34093322
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 142613419

Frequently Asked Questions

What is the IUPAC name of 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one (CID 175132814) is 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one is NCC(=CF)COc1ccc2c(=O)n(Cc3ncccn3)cnc2c1.
What is the InChIKey of 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one?
The InChIKey is FEZNJXZTVHMXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c18-7-12(8-19)10-25-13-2-3-14-15(6-13)22-11-23(17(14)24)9-16-20-4-1-5-21-16/h1-7,11H,8-10,19H2.
What are the key properties of 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one?
7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one has a molecular weight of 341.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 175132814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).