4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one

C17H23N5O2 — CID 166308236

IUPAC4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one
SMILESCN(Cc1nc(N)nc(=O)[nH]1)C1CC(Oc2ccccc2)C1(C)C
InChIInChI=1S/C17H23N5O2/c1-17(2)12(9-13(17)24-11-7-5-4-6-8-11)22(3)10-14-19-15(18)21-16(23)20-14/h4-8,12-13H,9-10H2,1-3H3,(H3,18,19,20,21,23)
InChIKeyNKRPNRNAEUCDOM-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.42
Rot. Bonds5

About 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one

4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one (PubChem CID 166308236) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one
PubChem CID166308236
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one
SMILESCN(Cc1nc(N)nc(=O)[nH]1)C1CC(Oc2ccccc2)C1(C)C
InChIInChI=1S/C17H23N5O2/c1-17(2)12(9-13(17)24-11-7-5-4-6-8-11)22(3)10-14-19-15(18)21-16(23)20-14/h4-8,12-13H,9-10H2,1-3H3,(H3,18,19,20,21,23)
InChIKeyNKRPNRNAEUCDOM-UHFFFAOYSA-N
XLogP1.42
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one (CID 166308236) is 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one is CN(Cc1nc(N)nc(=O)[nH]1)C1CC(Oc2ccccc2)C1(C)C.
What is the InChIKey of 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one?
The InChIKey is NKRPNRNAEUCDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-17(2)12(9-13(17)24-11-7-5-4-6-8-11)22(3)10-14-19-15(18)21-16(23)20-14/h4-8,12-13H,9-10H2,1-3H3,(H3,18,19,20,21,23).
What are the key properties of 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one?
4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one has a molecular weight of 329.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(2,2-dimethyl-3-phenoxycyclobutyl)-methylamino]methyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 166308236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).