N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine

C21H16ClFN4O2 — CID 22478405

IUPACN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCc1cccnc1
InChIInChI=1S/C21H16ClFN4O2/c1-28-19-9-18-15(8-20(19)29-11-13-3-2-6-24-10-13)21(26-12-25-18)27-14-4-5-17(23)16(22)7-14/h2-10,12H,11H2,1H3,(H,25,26,27)
InChIKeyBKSLOVSHGKZPDA-UHFFFAOYSA-N
MW410.84 g/mol
LogP5.15
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine (PubChem CID 22478405) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine
PubChem CID22478405
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCc1cccnc1
InChIInChI=1S/C21H16ClFN4O2/c1-28-19-9-18-15(8-20(19)29-11-13-3-2-6-24-10-13)21(26-12-25-18)27-14-4-5-17(23)16(22)7-14/h2-10,12H,11H2,1H3,(H,25,26,27)
InChIKeyBKSLOVSHGKZPDA-UHFFFAOYSA-N
XLogP5.15
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.84
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine (CID 22478405) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCc1cccnc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine?
The InChIKey is BKSLOVSHGKZPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-28-19-9-18-15(8-20(19)29-11-13-3-2-6-24-10-13)21(26-12-25-18)27-14-4-5-17(23)16(22)7-14/h2-10,12H,11H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine has a molecular weight of 410.84 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(pyridin-3-ylmethoxy)quinazolin-4-amine is sourced from PubChem (CID 22478405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).