1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone

C15H19N5O2 — CID 97485691

IUPAC1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
SMILESCC(=O)N1Cc2cncn2C[C@H](COc2nccc(C)n2)C1
InChIInChI=1S/C15H19N5O2/c1-11-3-4-17-15(18-11)22-9-13-6-19(12(2)21)8-14-5-16-10-20(14)7-13/h3-5,10,13H,6-9H2,1-2H3/t13-/m1/s1
InChIKeyXHHFOEQOHRGFFL-CYBMUJFWSA-N
MW301.35 g/mol
LogP1.04
Rot. Bonds3

About 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone

1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone (PubChem CID 97485691) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
PubChem CID97485691
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
SMILESCC(=O)N1Cc2cncn2C[C@H](COc2nccc(C)n2)C1
InChIInChI=1S/C15H19N5O2/c1-11-3-4-17-15(18-11)22-9-13-6-19(12(2)21)8-14-5-16-10-20(14)7-13/h3-5,10,13H,6-9H2,1-2H3/t13-/m1/s1
InChIKeyXHHFOEQOHRGFFL-CYBMUJFWSA-N
XLogP1.04
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone with MolForge

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Related Compounds

1-[6-(Methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 110266719
1-(2-Methoxyethyl)-4-(4-methylpyrimidin-2-yl)-1,4-diazepan-2-one
CID 100670832
8-(Cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826227
1-[1-[(Pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97519509
2-(Dimethylamino)-1-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97519510
2-(2-Imidazol-1-ylethoxy)-4-methylpyrimidine
CID 91181715
1-[4-(4-Methylpyrimidin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 91520739
1-[3-(4-Methylpyrimidin-2-yl)oxypropyl]pyrrolidin-2-one
CID 123997003
N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methylpyrimidin-2-yl)oxy]acetamide
CID 52992822
1-[(6R)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 95836650
1-[(6S)-6-(methoxymethyl)-4-(6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 95836651
1-[3-(4-Imidazol-1-yl-6-methylpyrimidin-2-yl)azetidin-1-yl]ethanone
CID 95842735

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone?
The IUPAC name of 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone (CID 97485691) is 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone is CC(=O)N1Cc2cncn2C[C@H](COc2nccc(C)n2)C1.
What is the InChIKey of 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone?
The InChIKey is XHHFOEQOHRGFFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-11-3-4-17-15(18-11)22-9-13-6-19(12(2)21)8-14-5-16-10-20(14)7-13/h3-5,10,13H,6-9H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone?
1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone has a molecular weight of 301.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 97485691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).