5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine

C17H14F3N3O — CID 59223015

IUPAC5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)ccc(F)c23)c(F)c1
InChIInChI=1S/C17H14F3N3O/c1-24-11-3-2-10(14(20)8-11)6-7-21-17-15-12(18)4-5-13(19)16(15)22-9-23-17/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)
InChIKeyPUJIOTNYBQDPNC-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.71
Rot. Bonds5

About 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine

5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine (PubChem CID 59223015) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
PubChem CID59223015
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)ccc(F)c23)c(F)c1
InChIInChI=1S/C17H14F3N3O/c1-24-11-3-2-10(14(20)8-11)6-7-21-17-15-12(18)4-5-13(19)16(15)22-9-23-17/h2-5,8-9H,6-7H2,1H3,(H,21,22,23)
InChIKeyPUJIOTNYBQDPNC-UHFFFAOYSA-N
XLogP3.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Verubulin
CID 11414799
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 5328015
CP-31398
CID 9950868
Evp4593
CID 509554
6,7-dimethoxy-N-(3-(trifluoromethyl)phenyl)quinazolin-4-amine
CID 5328202
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-benzyl-6,7-dimethoxyquinazolin-4-amine
CID 1474877
11N-112
CID 1474883
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
N-(3-methoxyphenyl)quinazolin-4-amine
CID 712193

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine (CID 59223015) is 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine is COc1ccc(CCNc2ncnc3c(F)ccc(F)c23)c(F)c1.
What is the InChIKey of 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
The InChIKey is PUJIOTNYBQDPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-24-11-3-2-10(14(20)8-11)6-7-21-17-15-12(18)4-5-13(19)16(15)22-9-23-17/h2-5,8-9H,6-7H2,1H3,(H,21,22,23).
What are the key properties of 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine?
5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine has a molecular weight of 333.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 59223015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).