5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine

C21H22F3N5O — CID 68872341

IUPAC5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OC(c3ccc(C(F)(F)F)cc3)C3CCNCC3)cccc2n1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)14-6-4-12(5-7-14)18(13-8-10-27-11-9-13)30-16-3-1-2-15-17(16)19(25)29-20(26)28-15/h1-7,13,18,27H,8-11H2,(H4,25,26,28,29)
InChIKeyPTVSXIVBSWDEMB-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.93
Rot. Bonds4

About 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine

5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine (PubChem CID 68872341) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine
PubChem CID68872341
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OC(c3ccc(C(F)(F)F)cc3)C3CCNCC3)cccc2n1
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)14-6-4-12(5-7-14)18(13-8-10-27-11-9-13)30-16-3-1-2-15-17(16)19(25)29-20(26)28-15/h1-7,13,18,27H,8-11H2,(H4,25,26,28,29)
InChIKeyPTVSXIVBSWDEMB-UHFFFAOYSA-N
XLogP3.93
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-((1-(2,6-Dichlorobenzyl)piperidin-4-yl)methoxy)quinazoline-2,4-diamine
CID 53258905
5-{[1-(2-Fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
CID 23729147
5-((1-(2,3-Dichlorobenzyl)piperidin-4-yl)methoxy)quinazoline-2,4-diamine
CID 24978486
5-(2-Fluorobenzyloxy)quinazoline-2,4-diamine
CID 24778025
5-[[1-[(3,4-Dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 44242661
2,4-Quinazolinediamine, 5-ethoxy-
CID 461900
(7-Ethoxy-4-methylquinazolin-2-yl)(4,4,6-trimethyl-1,4-dihydropyrimidin-2-yl)amine
CID 658668
5-(4-Fluorophenoxy)quinazoline-2,4-diamine
CID 2824486
5-[(4-Methylbenzyl)oxy]quinazoline-2,4-diamine
CID 2824489
N~2~-(3-methoxyphenyl)-N~4~-(tetrahydro-2-furanylmethyl)-2,4-quinazolinediamine hydrochloride
CID 2951909
2,4-Diamino-5-(4-methylphenoxy)quinazoline
CID 4106338
N-(2-fluoro-4-methylphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
CID 5329049

Frequently Asked Questions

What is the IUPAC name of 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine (CID 68872341) is 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine is Nc1nc(N)c2c(OC(c3ccc(C(F)(F)F)cc3)C3CCNCC3)cccc2n1.
What is the InChIKey of 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine?
The InChIKey is PTVSXIVBSWDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)14-6-4-12(5-7-14)18(13-8-10-27-11-9-13)30-16-3-1-2-15-17(16)19(25)29-20(26)28-15/h1-7,13,18,27H,8-11H2,(H4,25,26,28,29).
What are the key properties of 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine?
5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine has a molecular weight of 417.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[piperidin-4-yl-[4-(trifluoromethyl)phenyl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 68872341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).