N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine

C19H18F3N5 — CID 156800504

IUPACN-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cccc(C)c2)c2cc(F)ccc21
InChIInChI=1S/C19H18F3N5/c1-11-4-3-5-14(8-11)26(10-17(21)22)18-15-9-13(20)6-7-16(15)27(12(2)23)19(24)25-18/h3-9,17,23-24H,10H2,1-2H3/b23-12+,24-19+
InChIKeyDADGMDUUMWYQBN-XTFZMBPOSA-N
MW373.38 g/mol
LogP4.21
Rot. Bonds4

About N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine

N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine (PubChem CID 156800504) has the molecular formula C19H18F3N5 and a molecular weight of 373.38 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine
PubChem CID156800504
Molecular FormulaC19H18F3N5
Molecular Weight373.38 g/mol
Exact Mass373.15
IUPAC NameN-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cccc(C)c2)c2cc(F)ccc21
InChIInChI=1S/C19H18F3N5/c1-11-4-3-5-14(8-11)26(10-17(21)22)18-15-9-13(20)6-7-16(15)27(12(2)23)19(24)25-18/h3-9,17,23-24H,10H2,1-2H3/b23-12+,24-19+
InChIKeyDADGMDUUMWYQBN-XTFZMBPOSA-N
XLogP4.21
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoroethyl)-1-ethanimidoyl-5-fluoro-N-(3-fluoro-5-methylphenyl)-2-iminoquinazolin-4-amine;ethane;1-methyl-1-(trifluoromethyl)cyclopropane
CID 156800458
1-ethanimidoyl-6-fluoro-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)quinazolin-2-imine
CID 156800234
[1-ethanimidoyl-6-fluoro-2-imino-4-(N-methylanilino)quinazolin-7-yl]methanol
CID 165380270
N-(2,2-difluoroethyl)-6,7-difluoro-N-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557120
N-(2,2-difluoroethyl)-7-fluoro-1-methyl-N-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557807
N-(2,2-difluoroethyl)-5-fluoro-2-imino-1-methanimidoyl-N-(2-methyl-4-pyridinyl)quinazolin-4-amine;2,2-dimethylpropane;ethane
CID 156800629
N-(2,2-difluoroethyl)-7-fluoro-N-[3-fluoro-5-[(Z)-1-[1-(fluoromethyl)cyclopropyl]prop-1-en-2-yl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 174026457
N-(2,2-difluoroethyl)-6-fluoro-N-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;2-methylpropan-2-ol
CID 156800410
4-[3-[2,2-difluoroethyl-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)amino]-5-fluorophenyl]-2,2-dimethylbut-3-ynenitrile
CID 165380650
N-[3-(4-cyclopropylphenyl)phenyl]-6-fluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 165380741
N-(2,2-difluoroethyl)-7-fluoro-N-[2-fluoro-3-(4,4,4-trifluoro-3,3-dimethylbutyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156557472
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine?
The IUPAC name of N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine (CID 156800504) is N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine is [H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cccc(C)c2)c2cc(F)ccc21.
What is the InChIKey of N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine?
The InChIKey is DADGMDUUMWYQBN-XTFZMBPOSA-N. The full InChI is InChI=1S/C19H18F3N5/c1-11-4-3-5-14(8-11)26(10-17(21)22)18-15-9-13(20)6-7-16(15)27(12(2)23)19(24)25-18/h3-9,17,23-24H,10H2,1-2H3/b23-12+,24-19+.
What are the key properties of N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine?
N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine has a molecular weight of 373.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-ethanimidoyl-6-fluoro-2-imino-N-(3-methylphenyl)quinazolin-4-amine is sourced from PubChem (CID 156800504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).