8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine

C21H17F3N6O2 — CID 155728075

IUPAC8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(OC(F)(F)F)cn2)cc2c(NCc3ccc(C)nn3)ncnc12
InChIInChI=1S/C21H17F3N6O2/c1-12-3-4-14(30-29-12)9-26-20-16-7-13(8-18(31-2)19(16)27-11-28-20)17-6-5-15(10-25-17)32-21(22,23)24/h3-8,10-11H,9H2,1-2H3,(H,26,27,28)
InChIKeyNAQMFDZSWNNSEM-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.31
Rot. Bonds6

About 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine

8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine (PubChem CID 155728075) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine
PubChem CID155728075
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(OC(F)(F)F)cn2)cc2c(NCc3ccc(C)nn3)ncnc12
InChIInChI=1S/C21H17F3N6O2/c1-12-3-4-14(30-29-12)9-26-20-16-7-13(8-18(31-2)19(16)27-11-28-20)17-6-5-15(10-25-17)32-21(22,23)24/h3-8,10-11H,9H2,1-2H3,(H,26,27,28)
InChIKeyNAQMFDZSWNNSEM-UHFFFAOYSA-N
XLogP4.31
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine (CID 155728075) is 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine is COc1cc(-c2ccc(OC(F)(F)F)cn2)cc2c(NCc3ccc(C)nn3)ncnc12.
What is the InChIKey of 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is NAQMFDZSWNNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-12-3-4-14(30-29-12)9-26-20-16-7-13(8-18(31-2)19(16)27-11-28-20)17-6-5-15(10-25-17)32-21(22,23)24/h3-8,10-11H,9H2,1-2H3,(H,26,27,28).
What are the key properties of 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine?
8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 442.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]-6-[5-(trifluoromethoxy)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 155728075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).