N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine

C18H14FN3O — CID 58172595

IUPACN-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine
SMILESC#Cc1cc(Nc2ncnc3cc(OC)c(C)cc23)ccc1F
InChIInChI=1S/C18H14FN3O/c1-4-12-8-13(5-6-15(12)19)22-18-14-7-11(2)17(23-3)9-16(14)20-10-21-18/h1,5-10H,2-3H3,(H,20,21,22)
InChIKeyDDTRQEJCSHLEMO-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.81
Rot. Bonds3

About N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine

N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine (PubChem CID 58172595) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine
PubChem CID58172595
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC NameN-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine
SMILESC#Cc1cc(Nc2ncnc3cc(OC)c(C)cc23)ccc1F
InChIInChI=1S/C18H14FN3O/c1-4-12-8-13(5-6-15(12)19)22-18-14-7-11(2)17(23-3)9-16(14)20-10-21-18/h1,5-10H,2-3H3,(H,20,21,22)
InChIKeyDDTRQEJCSHLEMO-UHFFFAOYSA-N
XLogP3.81
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
CID 45140352
N-(3-chlorophenyl)-7-methoxy-6-methylquinazolin-4-amine
CID 163979167
4-(4-fluoro-3-methylanilino)-6-methoxyquinazolin-7-ol
CID 137185960
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
N-(1H-indol-5-yl)-6-methoxy-7-methylquinazolin-4-amine
CID 23537228
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
CID 129137091
2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
CID 163197421

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine?
The IUPAC name of N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine (CID 58172595) is N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine.
What is the SMILES notation for N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine?
The canonical SMILES for N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine is C#Cc1cc(Nc2ncnc3cc(OC)c(C)cc23)ccc1F.
What is the InChIKey of N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine?
The InChIKey is DDTRQEJCSHLEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-4-12-8-13(5-6-15(12)19)22-18-14-7-11(2)17(23-3)9-16(14)20-10-21-18/h1,5-10H,2-3H3,(H,20,21,22).
What are the key properties of N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine?
N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine has a molecular weight of 307.33 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynyl-4-fluorophenyl)-7-methoxy-6-methylquinazolin-4-amine is sourced from PubChem (CID 58172595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).