2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

C12H17N7O — CID 80846232

IUPAC2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2CCOCC2)nc(-n2cccn2)n1
InChIInChI=1S/C12H17N7O/c13-10-16-11(14-8-9-2-6-20-7-3-9)18-12(17-10)19-5-1-4-15-19/h1,4-5,9H,2-3,6-8H2,(H3,13,14,16,17,18)
InChIKeyWVIUTWNHGONXHA-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.48
Rot. Bonds4

About 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine

2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 80846232) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID80846232
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2CCOCC2)nc(-n2cccn2)n1
InChIInChI=1S/C12H17N7O/c13-10-16-11(14-8-9-2-6-20-7-3-9)18-12(17-10)19-5-1-4-15-19/h1,4-5,9H,2-3,6-8H2,(H3,13,14,16,17,18)
InChIKeyWVIUTWNHGONXHA-UHFFFAOYSA-N
XLogP0.48
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(cyclobutylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80784120
4-N-methyl-2-N-(oxolan-3-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80823144
2-N-(oxolan-3-yl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80853473
2-N-[(1-methylpyrrolidin-2-yl)methyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 106029137
2-N-(cyclopropylmethyl)-4-N-propyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80769428
2-N-(cyclobutylmethyl)-4-N-ethyl-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80782523
6-pyrazol-1-yl-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 80786209
6-pyrazol-1-yl-2-N-(2-pyrrolidin-1-ylethyl)-1,3,5-triazine-2,4-diamine
CID 80832241
6-pyrazol-1-yl-2-N-(4,4,4-trifluorobutyl)-1,3,5-triazine-2,4-diamine
CID 115523062
2-N-[2-(dimethylamino)ethyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80770186
2-[2-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)amino]ethoxy]ethanol
CID 80826375
2-N-[(5-methylfuran-2-yl)methyl]-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine
CID 80827784

Frequently Asked Questions

What is the IUPAC name of 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine (CID 80846232) is 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is Nc1nc(NCC2CCOCC2)nc(-n2cccn2)n1.
What is the InChIKey of 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is WVIUTWNHGONXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O/c13-10-16-11(14-8-9-2-6-20-7-3-9)18-12(17-10)19-5-1-4-15-19/h1,4-5,9H,2-3,6-8H2,(H3,13,14,16,17,18).
What are the key properties of 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine?
2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 275.32 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(oxan-4-ylmethyl)-6-pyrazol-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80846232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).