[1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol

C13H22ClN5O — CID 116640670

IUPAC[1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol
SMILESCCCNc1nc(Cl)nc(N2CCCCCC2CO)n1
InChIInChI=1S/C13H22ClN5O/c1-2-7-15-12-16-11(14)17-13(18-12)19-8-5-3-4-6-10(19)9-20/h10,20H,2-9H2,1H3,(H,15,16,17,18)
InChIKeyHGUFUKLFXXCZMF-UHFFFAOYSA-N
MW299.81 g/mol
LogP2.09
Rot. Bonds5

About [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol

[1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol (PubChem CID 116640670) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol
PubChem CID116640670
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC Name[1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol
SMILESCCCNc1nc(Cl)nc(N2CCCCCC2CO)n1
InChIInChI=1S/C13H22ClN5O/c1-2-7-15-12-16-11(14)17-13(18-12)19-8-5-3-4-6-10(19)9-20/h10,20H,2-9H2,1H3,(H,15,16,17,18)
InChIKeyHGUFUKLFXXCZMF-UHFFFAOYSA-N
XLogP2.09
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol?
The IUPAC name of [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol (CID 116640670) is [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol?
The canonical SMILES for [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol is CCCNc1nc(Cl)nc(N2CCCCCC2CO)n1.
What is the InChIKey of [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol?
The InChIKey is HGUFUKLFXXCZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O/c1-2-7-15-12-16-11(14)17-13(18-12)19-8-5-3-4-6-10(19)9-20/h10,20H,2-9H2,1H3,(H,15,16,17,18).
What are the key properties of [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol?
[1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol has a molecular weight of 299.81 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]azepan-2-yl]methanol is sourced from PubChem (CID 116640670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).