N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine

C12H16N6O — CID 134073798

IUPACN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
SMILESCc1nnn2c1COCC(CNc1ncccn1)C2
InChIInChI=1S/C12H16N6O/c1-9-11-8-19-7-10(6-18(11)17-16-9)5-15-12-13-3-2-4-14-12/h2-4,10H,5-8H2,1H3,(H,13,14,15)
InChIKeyODKQBQJNGHLYDP-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.64
Rot. Bonds3

About N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine

N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine (PubChem CID 134073798) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
PubChem CID134073798
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC NameN-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
SMILESCc1nnn2c1COCC(CNc1ncccn1)C2
InChIInChI=1S/C12H16N6O/c1-9-11-8-19-7-10(6-18(11)17-16-9)5-15-12-13-3-2-4-14-12/h2-4,10H,5-8H2,1H3,(H,13,14,15)
InChIKeyODKQBQJNGHLYDP-UHFFFAOYSA-N
XLogP0.64
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine with MolForge

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Related Compounds

2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol
CID 97517026
3-(Cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519075
N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide
CID 97410134
5-Pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97413552
5-ethyl-N-[[(7R)-3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]pyrimidin-2-amine
CID 97469392
5-ethyl-N-[[(7S)-3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]pyrimidin-2-amine
CID 97469393
5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
CID 131651895
2-[[1-(Piperidin-3-ylmethyl)triazol-4-yl]methoxy]pyrimidine
CID 167869705
pyrimidine, 2-[[1-(3-pyrrolidinyl)-1H-1,2,3-triazol-4-yl]methoxy]-
CID 176515387

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
The IUPAC name of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine (CID 134073798) is N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine is Cc1nnn2c1COCC(CNc1ncccn1)C2.
What is the InChIKey of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
The InChIKey is ODKQBQJNGHLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-9-11-8-19-7-10(6-18(11)17-16-9)5-15-12-13-3-2-4-14-12/h2-4,10H,5-8H2,1H3,(H,13,14,15).
What are the key properties of N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine has a molecular weight of 260.30 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 134073798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).