2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine

C12H19ClN4O2 — CID 106838427

IUPAC2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(N2CCC(C(C)Cl)CC2)n1
InChIInChI=1S/C12H19ClN4O2/c1-8(13)9-4-6-17(7-5-9)10-14-11(18-2)16-12(15-10)19-3/h8-9H,4-7H2,1-3H3
InChIKeyOBRVTTQMWLNGBA-UHFFFAOYSA-N
MW286.76 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine

2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine (PubChem CID 106838427) has the molecular formula C12H19ClN4O2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
PubChem CID106838427
Molecular FormulaC12H19ClN4O2
Molecular Weight286.76 g/mol
Exact Mass286.12
IUPAC Name2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine
SMILESCOc1nc(OC)nc(N2CCC(C(C)Cl)CC2)n1
InChIInChI=1S/C12H19ClN4O2/c1-8(13)9-4-6-17(7-5-9)10-14-11(18-2)16-12(15-10)19-3/h8-9H,4-7H2,1-3H3
InChIKeyOBRVTTQMWLNGBA-UHFFFAOYSA-N
XLogP1.73
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine?
The IUPAC name of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine (CID 106838427) is 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine?
The canonical SMILES for 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine is COc1nc(OC)nc(N2CCC(C(C)Cl)CC2)n1.
What is the InChIKey of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine?
The InChIKey is OBRVTTQMWLNGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2/c1-8(13)9-4-6-17(7-5-9)10-14-11(18-2)16-12(15-10)19-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine?
2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine has a molecular weight of 286.76 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethoxy-1,3,5-triazine is sourced from PubChem (CID 106838427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).