4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine

C16H14FIN4O — CID 129137091

IUPAC4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(CI)c3)c2cc1N
InChIInChI=1S/C16H14FIN4O/c1-23-15-6-14-11(5-13(15)19)16(21-8-20-14)22-10-2-3-12(17)9(4-10)7-18/h2-6,8H,7,19H2,1H3,(H,20,21,22)
InChIKeyCSTYSIWQYSPTEW-UHFFFAOYSA-N
MW424.22 g/mol
LogP4.04
Rot. Bonds4

About 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine

4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine (PubChem CID 129137091) has the molecular formula C16H14FIN4O and a molecular weight of 424.22 g/mol. Its IUPAC name is 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
PubChem CID129137091
Molecular FormulaC16H14FIN4O
Molecular Weight424.22 g/mol
Exact Mass424.02
IUPAC Name4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(CI)c3)c2cc1N
InChIInChI=1S/C16H14FIN4O/c1-23-15-6-14-11(5-13(15)19)16(21-8-20-14)22-10-2-3-12(17)9(4-10)7-18/h2-6,8H,7,19H2,1H3,(H,20,21,22)
InChIKeyCSTYSIWQYSPTEW-UHFFFAOYSA-N
XLogP4.04
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine
CID 171088906
4-N-(3-ethenylphenyl)-7-methoxyquinazoline-4,6-diamine
CID 127255387
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147
2-[4-(3,4-difluoroanilino)-7-methoxyquinazolin-6-yl]acetate
CID 163197421
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
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-(3-chloro-4-fluorophenyl)-6-[2-(dimethylamino)ethyl]-7-methoxyquinazolin-4-amine
CID 54366101

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine?
The IUPAC name of 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine (CID 129137091) is 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine?
The canonical SMILES for 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine is COc1cc2ncnc(Nc3ccc(F)c(CI)c3)c2cc1N.
What is the InChIKey of 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine?
The InChIKey is CSTYSIWQYSPTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FIN4O/c1-23-15-6-14-11(5-13(15)19)16(21-8-20-14)22-10-2-3-12(17)9(4-10)7-18/h2-6,8H,7,19H2,1H3,(H,20,21,22).
What are the key properties of 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine?
4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine has a molecular weight of 424.22 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine is sourced from PubChem (CID 129137091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).