2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine

C16H16FN3 — CID 155120309

IUPAC2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine
SMILESC=C/C=C(\C=C/C)N(C)c1nc(F)nc2ccccc12
InChIInChI=1S/C16H16FN3/c1-4-8-12(9-5-2)20(3)15-13-10-6-7-11-14(13)18-16(17)19-15/h4-11H,1H2,2-3H3/b9-5-,12-8+
InChIKeyMUAYNVIVYGJUJV-ZYEZJADKSA-N
MW269.32 g/mol
LogP3.85
Rot. Bonds4

About 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine

2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine (PubChem CID 155120309) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine
PubChem CID155120309
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine
SMILESC=C/C=C(\C=C/C)N(C)c1nc(F)nc2ccccc12
InChIInChI=1S/C16H16FN3/c1-4-8-12(9-5-2)20(3)15-13-10-6-7-11-14(13)18-16(17)19-15/h4-11H,1H2,2-3H3/b9-5-,12-8+
InChIKeyMUAYNVIVYGJUJV-ZYEZJADKSA-N
XLogP3.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylhepta-1,3,5-trien-4-amine
CID 72511358
ethane;N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 142868290
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-methyl-N-phenylaniline
CID 143789857
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
CID 144531022
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methylquinazolin-4-amine
CID 143177792
9-(5-hepta-1,3,5-trien-4-ylfuran-2-yl)sulfanylacridine
CID 123148491
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]naphthalene
CID 142474091
4-[4-(N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylanilino)-N-methylanilino]phenol
CID 143685205
4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-[4-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino]phenyl]phenyl]-N-[(3E)-hexa-1,3,5-trien-3-yl]aniline
CID 145386837
N-[4-[4-[dibenzothiophen-3-yl-[(3E,5Z)-hepta-1,3,5-trien-4-yl]amino]phenyl]phenyl]-N-phenyldibenzothiophen-3-amine
CID 167093363
N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine
CID 143177698

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine?
The IUPAC name of 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine (CID 155120309) is 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine.
What is the SMILES notation for 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine?
The canonical SMILES for 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine is C=C/C=C(\C=C/C)N(C)c1nc(F)nc2ccccc12.
What is the InChIKey of 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine?
The InChIKey is MUAYNVIVYGJUJV-ZYEZJADKSA-N. The full InChI is InChI=1S/C16H16FN3/c1-4-8-12(9-5-2)20(3)15-13-10-6-7-11-14(13)18-16(17)19-15/h4-11H,1H2,2-3H3/b9-5-,12-8+.
What are the key properties of 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine?
2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine has a molecular weight of 269.32 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N-methylquinazolin-4-amine is sourced from PubChem (CID 155120309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).