5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine

C21H25FN5O+ — CID 44629648

IUPAC5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CC[NH+](Cc4ccccc4F)CC3)cccc2n1
InChIInChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)/p+1
InChIKeyGYKIQIOWVKCVBP-UHFFFAOYSA-O
MW382.46 g/mol
LogP1.81
Rot. Bonds5

About 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine

5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 44629648) has the molecular formula C21H25FN5O+ and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID44629648
Molecular FormulaC21H25FN5O+
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CC[NH+](Cc4ccccc4F)CC3)cccc2n1
InChIInChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)/p+1
InChIKeyGYKIQIOWVKCVBP-UHFFFAOYSA-O
XLogP1.81
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine (CID 44629648) is 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine is Nc1nc(N)c2c(OCC3CC[NH+](Cc4ccccc4F)CC3)cccc2n1.
What is the InChIKey of 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is GYKIQIOWVKCVBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)/p+1.
What are the key properties of 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine has a molecular weight of 382.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-fluorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 44629648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).