4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine

C17H31N7 — CID 69485014

IUPAC4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(N)nc(NC2CCCC(C)C2)n1
InChIInChI=1S/C17H31N7/c1-3-24-9-5-8-14(24)11-19-16-21-15(18)22-17(23-16)20-13-7-4-6-12(2)10-13/h12-14H,3-11H2,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyJGYYSXMLTUYTAS-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.34
Rot. Bonds6

About 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine

4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69485014) has the molecular formula C17H31N7 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID69485014
Molecular FormulaC17H31N7
Molecular Weight333.48 g/mol
Exact Mass333.26
IUPAC Name4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(N)nc(NC2CCCC(C)C2)n1
InChIInChI=1S/C17H31N7/c1-3-24-9-5-8-14(24)11-19-16-21-15(18)22-17(23-16)20-13-7-4-6-12(2)10-13/h12-14H,3-11H2,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyJGYYSXMLTUYTAS-UHFFFAOYSA-N
XLogP2.34
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine (CID 69485014) is 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(N)nc(NC2CCCC(C)C2)n1.
What is the InChIKey of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JGYYSXMLTUYTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7/c1-3-24-9-5-8-14(24)11-19-16-21-15(18)22-17(23-16)20-13-7-4-6-12(2)10-13/h12-14H,3-11H2,1-2H3,(H4,18,19,20,21,22,23).
What are the key properties of 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 333.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-methylcyclohexyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69485014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).