6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine

C12H16ClN5 — CID 90159158

IUPAC6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
SMILESC#CCNc1nc(Cl)nc(NC2CCCCC2)n1
InChIInChI=1S/C12H16ClN5/c1-2-8-14-11-16-10(13)17-12(18-11)15-9-6-4-3-5-7-9/h1,9H,3-8H2,(H2,14,15,16,17,18)
InChIKeyPXMYJSJEJZGZFB-UHFFFAOYSA-N
MW265.75 g/mol
LogP2.31
Rot. Bonds4

About 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine (PubChem CID 90159158) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
PubChem CID90159158
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
SMILESC#CCNc1nc(Cl)nc(NC2CCCCC2)n1
InChIInChI=1S/C12H16ClN5/c1-2-8-14-11-16-10(13)17-12(18-11)15-9-6-4-3-5-7-9/h1,9H,3-8H2,(H2,14,15,16,17,18)
InChIKeyPXMYJSJEJZGZFB-UHFFFAOYSA-N
XLogP2.31
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine (CID 90159158) is 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine is C#CCNc1nc(Cl)nc(NC2CCCCC2)n1.
What is the InChIKey of 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PXMYJSJEJZGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-2-8-14-11-16-10(13)17-12(18-11)15-9-6-4-3-5-7-9/h1,9H,3-8H2,(H2,14,15,16,17,18).
What are the key properties of 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine has a molecular weight of 265.75 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-cyclohexyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90159158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).