3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine

C23H28FN3 — CID 134527074

IUPAC3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine
SMILESC=C(N)CC1c2cccc(F)c2N=C(C)N1c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C23H28FN3/c1-14-10-11-17(23(4,5)6)13-20(14)27-16(3)26-22-18(8-7-9-19(22)24)21(27)12-15(2)25/h7-11,13,21H,2,12,25H2,1,3-6H3
InChIKeyIPWDDSNTTHWFSE-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.91
Rot. Bonds3

About 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine

3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine (PubChem CID 134527074) has the molecular formula C23H28FN3 and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine.

Molecular Properties

Compound Name3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine
PubChem CID134527074
Molecular FormulaC23H28FN3
Molecular Weight365.50 g/mol
Exact Mass365.23
IUPAC Name3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine
SMILESC=C(N)CC1c2cccc(F)c2N=C(C)N1c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C23H28FN3/c1-14-10-11-17(23(4,5)6)13-20(14)27-16(3)26-22-18(8-7-9-19(22)24)21(27)12-15(2)25/h7-11,13,21H,2,12,25H2,1,3-6H3
InChIKeyIPWDDSNTTHWFSE-UHFFFAOYSA-N
XLogP5.91
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
The IUPAC name of 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine (CID 134527074) is 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine.
What is the SMILES notation for 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
The canonical SMILES for 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine is C=C(N)CC1c2cccc(F)c2N=C(C)N1c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
The InChIKey is IPWDDSNTTHWFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3/c1-14-10-11-17(23(4,5)6)13-20(14)27-16(3)26-22-18(8-7-9-19(22)24)21(27)12-15(2)25/h7-11,13,21H,2,12,25H2,1,3-6H3.
What are the key properties of 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine?
3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine has a molecular weight of 365.50 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-tert-butyl-2-methylphenyl)-8-fluoro-2-methyl-4H-quinazolin-4-yl]prop-1-en-2-amine is sourced from PubChem (CID 134527074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).