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

C12H16ClN5 — CID 71727402

IUPAC6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESC#CC1(Nc2nc(Cl)nc(NC)n2)CCCCC1
InChIInChI=1S/C12H16ClN5/c1-3-12(7-5-4-6-8-12)18-11-16-9(13)15-10(14-2)17-11/h1H,4-8H2,2H3,(H2,14,15,16,17,18)
InChIKeyZCHVNFQDEWOGPV-UHFFFAOYSA-N
MW265.75 g/mol
LogP2.31
Rot. Bonds3

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

6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 71727402) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID71727402
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESC#CC1(Nc2nc(Cl)nc(NC)n2)CCCCC1
InChIInChI=1S/C12H16ClN5/c1-3-12(7-5-4-6-8-12)18-11-16-9(13)15-10(14-2)17-11/h1H,4-8H2,2H3,(H2,14,15,16,17,18)
InChIKeyZCHVNFQDEWOGPV-UHFFFAOYSA-N
XLogP2.31
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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'}

Analyze 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

N-tert-Butyl-6-chloro-N'-cyclohexyl-[1,3,5]triazine-2,4-diamine
CID 535317
1-[[4-Chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727398
1-[[4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727501
1-[[4-Chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727608
1-[[4,6-Bis(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727609
1-[[4-Amino-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 71727507
6-chloro-2-N-(1-cyclohexylethyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 18769840
6-chloro-2-N-[(1R)-1-cyclohexylethyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 53681441
6-chloro-2-N-[(1S)-1-cyclohexylethyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 53681442
6-chloro-2-N-(2-cyclohexylethyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80790142
6-Chloro-N-cyclohexylmethyl-N'-prop-2-ynyl-[1,3,5]triazine-2,4-diamine
CID 90159113
6-Chloro-N-cyclohexyl-N'-prop-2-ynyl-[1,3,5]triazine-2,4-diamine
CID 90159158

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 71727402) is 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine is C#CC1(Nc2nc(Cl)nc(NC)n2)CCCCC1.
What is the InChIKey of 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is ZCHVNFQDEWOGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-3-12(7-5-4-6-8-12)18-11-16-9(13)15-10(14-2)17-11/h1H,4-8H2,2H3,(H2,14,15,16,17,18).
What are the key properties of 6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 265.75 g/mol, XLogP of 2.31, 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-(1-ethynylcyclohexyl)-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71727402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).