6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine

C12H20ClN5 — CID 80849953

IUPAC6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Cl)nc(NC2CCCCC2(C)C)n1
InChIInChI=1S/C12H20ClN5/c1-12(2)7-5-4-6-8(12)15-11-17-9(13)16-10(14-3)18-11/h8H,4-7H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyNVQCELFCRFTURO-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.95
Rot. Bonds3

About 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 80849953) has the molecular formula C12H20ClN5 and a molecular weight of 269.78 g/mol. Its IUPAC name is 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID80849953
Molecular FormulaC12H20ClN5
Molecular Weight269.78 g/mol
Exact Mass269.14
IUPAC Name6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(Cl)nc(NC2CCCCC2(C)C)n1
InChIInChI=1S/C12H20ClN5/c1-12(2)7-5-4-6-8(12)15-11-17-9(13)16-10(14-3)18-11/h8H,4-7H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyNVQCELFCRFTURO-UHFFFAOYSA-N
XLogP2.95
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 80849953) is 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine is CNc1nc(Cl)nc(NC2CCCCC2(C)C)n1.
What is the InChIKey of 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is NVQCELFCRFTURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5/c1-12(2)7-5-4-6-8(12)15-11-17-9(13)16-10(14-3)18-11/h8H,4-7H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 269.78 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(2,2-dimethylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80849953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).