6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

C12H21N5O2 — CID 107174173

IUPAC6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCN(c1nn(C)c(=O)n(C)c1=O)C1CCCNCC1
InChIInChI=1S/C12H21N5O2/c1-15(9-5-4-7-13-8-6-9)10-11(18)16(2)12(19)17(3)14-10/h9,13H,4-8H2,1-3H3
InChIKeyBFWXWAZNUMZJLB-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.94
Rot. Bonds2

About 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione

6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (PubChem CID 107174173) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
PubChem CID107174173
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
SMILESCN(c1nn(C)c(=O)n(C)c1=O)C1CCCNCC1
InChIInChI=1S/C12H21N5O2/c1-15(9-5-4-7-13-8-6-9)10-11(18)16(2)12(19)17(3)14-10/h9,13H,4-8H2,1-3H3
InChIKeyBFWXWAZNUMZJLB-UHFFFAOYSA-N
XLogP-0.94
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[cyclopropyl(piperidin-3-ylmethyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 106643837
6-[(2-hydroxycyclohexyl)-methylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 102636075
3-[azepan-4-yl(methyl)amino]-1-(2-methylpropyl)pyrazin-2-one
CID 107174117
N-(6-methoxy-5-nitropyrimidin-4-yl)-N-methylazepan-4-amine
CID 107174257
4-[azepan-4-yl(methyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136850118
N-methyl-N-(3-methylsulfonyl-2-pyridinyl)azepan-4-amine
CID 107174187
5-[azepan-4-yl(methyl)amino]-4-bromo-2-(2-methylpropyl)pyridazin-3-one
CID 107174264
2,4-dimethyl-6-(piperidin-3-ylmethoxy)-1,2,4-triazine-3,5-dione
CID 62348744
N-(azepan-4-yl)-N,1-dimethylimidazole-4-carboxamide
CID 114022842
6-[(4-aminocyclohexyl)-propylamino]-2,4-dimethyl-1,2,4-triazine-3,5-dione
CID 79117677
3-[cyclobutyl(methyl)amino]-1-methylpyrazin-2-one
CID 126856997
N-(azepan-4-yl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 107174233

Frequently Asked Questions

What is the IUPAC name of 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione (CID 107174173) is 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is CN(c1nn(C)c(=O)n(C)c1=O)C1CCCNCC1.
What is the InChIKey of 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
The InChIKey is BFWXWAZNUMZJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-15(9-5-4-7-13-8-6-9)10-11(18)16(2)12(19)17(3)14-10/h9,13H,4-8H2,1-3H3.
What are the key properties of 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione?
6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione has a molecular weight of 267.33 g/mol, XLogP of -0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[azepan-4-yl(methyl)amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 107174173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).