N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine

C19H16ClFN6O2 — CID 5329027

IUPACN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1
InChIInChI=1S/C19H16ClFN6O2/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21/h2-3,6-11H,4-5H2,1H3,(H,23,24,26)
InChIKeySXCPGBVLGDVEHO-UHFFFAOYSA-N
MW414.83 g/mol
LogP3.85
Rot. Bonds7

About N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine (PubChem CID 5329027) has the molecular formula C19H16ClFN6O2 and a molecular weight of 414.83 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine
PubChem CID5329027
Molecular FormulaC19H16ClFN6O2
Molecular Weight414.83 g/mol
Exact Mass414.10
IUPAC NameN-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1
InChIInChI=1S/C19H16ClFN6O2/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21/h2-3,6-11H,4-5H2,1H3,(H,23,24,26)
InChIKeySXCPGBVLGDVEHO-UHFFFAOYSA-N
XLogP3.85
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.83
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine (CID 5329027) is N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine?
The InChIKey is SXCPGBVLGDVEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O2/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21/h2-3,6-11H,4-5H2,1H3,(H,23,24,26).
What are the key properties of N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine?
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine has a molecular weight of 414.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 5329027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).