4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine

C13H21N7O — CID 80879429

IUPAC4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESCCNc1nc(OCCCN(C)C)nc(-n2cccn2)n1
InChIInChI=1S/C13H21N7O/c1-4-14-11-16-12(20-9-5-7-15-20)18-13(17-11)21-10-6-8-19(2)3/h5,7,9H,4,6,8,10H2,1-3H3,(H,14,16,17,18)
InChIKeyMCJIETOKQFIRNT-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.82
Rot. Bonds8

About 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine

4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine (PubChem CID 80879429) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
PubChem CID80879429
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
SMILESCCNc1nc(OCCCN(C)C)nc(-n2cccn2)n1
InChIInChI=1S/C13H21N7O/c1-4-14-11-16-12(20-9-5-7-15-20)18-13(17-11)21-10-6-8-19(2)3/h5,7,9H,4,6,8,10H2,1-3H3,(H,14,16,17,18)
InChIKeyMCJIETOKQFIRNT-UHFFFAOYSA-N
XLogP0.82
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80865516
N-ethyl-4-(2-propoxyethoxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80879870
N-methyl-4-propoxy-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80853036
4-chloro-6-[3-(dimethylamino)propoxy]-N-ethyl-1,3,5-triazin-2-amine
CID 80871228
N-ethyl-4-(3-methylbutan-2-yloxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80882821
2-N-ethyl-4-N-methyl-4-N-propyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80774484
N-ethyl-4-(4-methylpentan-2-yloxy)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80844530
2-N-[4-(dimethylamino)butyl]-4-N-methyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80796786
2-N-butyl-4-N-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80785977
2-N-[4-(dimethylamino)butyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80816586
2-N-ethyl-4-N-methyl-4-N-(3-methylbutyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80780583
1-[[4-(ethylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]propan-2-ol
CID 80780224

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine (CID 80879429) is 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine is CCNc1nc(OCCCN(C)C)nc(-n2cccn2)n1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
The InChIKey is MCJIETOKQFIRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O/c1-4-14-11-16-12(20-9-5-7-15-20)18-13(17-11)21-10-6-8-19(2)3/h5,7,9H,4,6,8,10H2,1-3H3,(H,14,16,17,18).
What are the key properties of 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine?
4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine has a molecular weight of 291.36 g/mol, XLogP of 0.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-N-ethyl-6-pyrazol-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 80879429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).