6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine

C12H22ClN5 — CID 14254783

IUPAC6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCCC(C)Nc1nc(Cl)nc(NCC)n1
InChIInChI=1S/C12H22ClN5/c1-4-6-7-8-9(3)15-12-17-10(13)16-11(18-12)14-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyMQGKYCGHHISBMJ-UHFFFAOYSA-N
MW271.80 g/mol
LogP3.34
Rot. Bonds8

About 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine

6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 14254783) has the molecular formula C12H22ClN5 and a molecular weight of 271.80 g/mol. Its IUPAC name is 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID14254783
Molecular FormulaC12H22ClN5
Molecular Weight271.80 g/mol
Exact Mass271.16
IUPAC Name6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCCC(C)Nc1nc(Cl)nc(NCC)n1
InChIInChI=1S/C12H22ClN5/c1-4-6-7-8-9(3)15-12-17-10(13)16-11(18-12)14-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyMQGKYCGHHISBMJ-UHFFFAOYSA-N
XLogP3.34
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine (CID 14254783) is 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine is CCCCCC(C)Nc1nc(Cl)nc(NCC)n1.
What is the InChIKey of 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is MQGKYCGHHISBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5/c1-4-6-7-8-9(3)15-12-17-10(13)16-11(18-12)14-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine?
6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 271.80 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-ethyl-2-N-heptan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14254783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).