4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C12H18N8O — CID 106411797

IUPAC4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCc2ncon2)nc(N2CCCC2)n1
InChIInChI=1S/C12H18N8O/c1-2-13-10-16-11(14-7-9-15-8-21-19-9)18-12(17-10)20-5-3-4-6-20/h8H,2-7H2,1H3,(H2,13,14,16,17,18)
InChIKeyKZZJFSPVWKYJOE-UHFFFAOYSA-N
MW290.33 g/mol
LogP0.90
Rot. Bonds6

About 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 106411797) has the molecular formula C12H18N8O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID106411797
Molecular FormulaC12H18N8O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NCc2ncon2)nc(N2CCCC2)n1
InChIInChI=1S/C12H18N8O/c1-2-13-10-16-11(14-7-9-15-8-21-19-9)18-12(17-10)20-5-3-4-6-20/h8H,2-7H2,1H3,(H2,13,14,16,17,18)
InChIKeyKZZJFSPVWKYJOE-UHFFFAOYSA-N
XLogP0.90
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-methyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 106411902
6-N-ethyl-2-N,2-N-dimethyl-4-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 106411963
2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 106412293
4-N-ethyl-6-pyrrolidin-1-yl-2-N-(1,3-thiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80783537
4-N-ethyl-2-N-(3-methylpentan-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 106332036
N-ethyl-4-hydrazinyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80932196
2-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80770376
2-N-(2,2-dimethylpropyl)-4-N-ethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80775565
4-ethoxy-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80767228
4-N-ethyl-2-N-(2-methylpropyl)-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80770163
2-[[4-(ethylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]propan-1-ol
CID 80779410
2-N-(cyclopentylmethyl)-4-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80772042

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 106411797) is 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is CCNc1nc(NCc2ncon2)nc(N2CCCC2)n1.
What is the InChIKey of 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is KZZJFSPVWKYJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O/c1-2-13-10-16-11(14-7-9-15-8-21-19-9)18-12(17-10)20-5-3-4-6-20/h8H,2-7H2,1H3,(H2,13,14,16,17,18).
What are the key properties of 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 290.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 106411797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).