4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine

C18H16ClF3N4O3 — CID 145347225

IUPAC4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
SMILESCONc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F
InChIInChI=1S/C18H16ClF3N4O3/c1-27-26-14-7-10-13(8-15(14)28-5-6-29-18(21)22)23-9-24-17(10)25-12-4-2-3-11(19)16(12)20/h2-4,7-9,18,26H,5-6H2,1H3,(H,23,24,25)
InChIKeyYLLPRCAZZCRXTF-UHFFFAOYSA-N
MW428.80 g/mol
LogP4.76
Rot. Bonds9

About 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine

4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine (PubChem CID 145347225) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
PubChem CID145347225
Molecular FormulaC18H16ClF3N4O3
Molecular Weight428.80 g/mol
Exact Mass428.09
IUPAC Name4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
SMILESCONc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F
InChIInChI=1S/C18H16ClF3N4O3/c1-27-26-14-7-10-13(8-15(14)28-5-6-29-18(21)22)23-9-24-17(10)25-12-4-2-3-11(19)16(12)20/h2-4,7-9,18,26H,5-6H2,1H3,(H,23,24,25)
InChIKeyYLLPRCAZZCRXTF-UHFFFAOYSA-N
XLogP4.76
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.80
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
CID 130205671
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
6-bromo-N-(3-chloro-2-fluorophenyl)-7-(difluoromethoxy)quinazolin-4-amine
CID 146246322
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
N-(3-chlorophenyl)-6,7-bis[2-(difluoromethoxy)ethoxy]quinazolin-4-amine
CID 122485483
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 69194881
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
(E)-N-[7-[2-(difluoromethoxy)ethoxy]-4-(3-ethynyl-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205532
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[1-[methyl(propan-2-yl)amino]propan-2-yloxy]quinazolin-4-amine
CID 143021800

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine (CID 145347225) is 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine is CONc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC(F)F.
What is the InChIKey of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine?
The InChIKey is YLLPRCAZZCRXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c1-27-26-14-7-10-13(8-15(14)28-5-6-29-18(21)22)23-9-24-17(10)25-12-4-2-3-11(19)16(12)20/h2-4,7-9,18,26H,5-6H2,1H3,(H,23,24,25).
What are the key properties of 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine?
4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine has a molecular weight of 428.80 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine is sourced from PubChem (CID 145347225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).