1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane

C12H19ClN4O — CID 62869524

IUPAC1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane
SMILESCCCOc1nc(Cl)nc(N2CCCCCC2)n1
InChIInChI=1S/C12H19ClN4O/c1-2-9-18-12-15-10(13)14-11(16-12)17-7-5-3-4-6-8-17/h2-9H2,1H3
InChIKeyUROHHAMJFQLYMH-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.69
Rot. Bonds4

About 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane

1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane (PubChem CID 62869524) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane.

Molecular Properties

Compound Name1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane
PubChem CID62869524
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane
SMILESCCCOc1nc(Cl)nc(N2CCCCCC2)n1
InChIInChI=1S/C12H19ClN4O/c1-2-9-18-12-15-10(13)14-11(16-12)17-7-5-3-4-6-8-17/h2-9H2,1H3
InChIKeyUROHHAMJFQLYMH-UHFFFAOYSA-N
XLogP2.69
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-pyrrolidin-1-yl-6-(2-pyrrolidin-1-ylethoxy)-1,3,5-triazine
CID 62869646
2-chloro-4-(2-methylpropoxy)-6-piperidin-1-yl-1,3,5-triazine
CID 62870467
2-chloro-4-(3-methoxypiperidin-1-yl)-6-propoxy-1,3,5-triazine
CID 102963297
2-chloro-4-(3-methoxy-3-methylpiperidin-1-yl)-6-propoxy-1,3,5-triazine
CID 107394111
4-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)-1,4-diazepan-2-one
CID 65363708
4-[4-chloro-6-(2-propoxyethoxy)-1,3,5-triazin-2-yl]morpholine
CID 63685639
2-[1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)piperidin-3-yl]ethanol
CID 107228423
4-(azepan-1-yl)-6-propoxy-N-propyl-1,3,5-triazin-2-amine
CID 80750532
2-chloro-4-pyrrolidin-1-yl-6-(4,4,4-trifluorobutoxy)-1,3,5-triazine
CID 82789263
2-chloro-4-pent-4-enoxy-6-pyrrolidin-1-yl-1,3,5-triazine
CID 79113919
2-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]-6-propoxy-1,3,5-triazine
CID 64597022
1-[1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627067

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane?
The IUPAC name of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane (CID 62869524) is 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane.
What is the SMILES notation for 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane?
The canonical SMILES for 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane is CCCOc1nc(Cl)nc(N2CCCCCC2)n1.
What is the InChIKey of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane?
The InChIKey is UROHHAMJFQLYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-2-9-18-12-15-10(13)14-11(16-12)17-7-5-3-4-6-8-17/h2-9H2,1H3.
What are the key properties of 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane?
1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane has a molecular weight of 270.76 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-propoxy-1,3,5-triazin-2-yl)azepane is sourced from PubChem (CID 62869524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).