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

C19H27N5O2 — CID 97487296

IUPAC(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCc1ccnc(OC[C@H]2CN(CC3CCOCC3)Cc3cncn3C2)n1
InChIInChI=1S/C19H27N5O2/c1-15-2-5-21-19(22-15)26-13-17-10-23(9-16-3-6-25-7-4-16)12-18-8-20-14-24(18)11-17/h2,5,8,14,16-17H,3-4,6-7,9-13H2,1H3/t17-/m0/s1
InChIKeyYLINTDCPFWWOFK-KRWDZBQOSA-N
MW357.46 g/mol
LogP1.92
Rot. Bonds5

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

(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97487296) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97487296
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCc1ccnc(OC[C@H]2CN(CC3CCOCC3)Cc3cncn3C2)n1
InChIInChI=1S/C19H27N5O2/c1-15-2-5-21-19(22-15)26-13-17-10-23(9-16-3-6-25-7-4-16)12-18-8-20-14-24(18)11-17/h2,5,8,14,16-17H,3-4,6-7,9-13H2,1H3/t17-/m0/s1
InChIKeyYLINTDCPFWWOFK-KRWDZBQOSA-N
XLogP1.92
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-[(4-Methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155844735
N-methyl-6-(1-methylimidazol-2-yl)-N-(oxan-4-yl)pyrimidin-4-amine
CID 90453375
(4-{[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)methanol
CID 70785520
N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrimidin-2-amine
CID 97405484
N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]oxan-4-amine
CID 97413594
2-cyclopropyl-1-[(6R)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97483603
2-cyclopropyl-1-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97483605
(6S)-6-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97483760
(6R)-6-(cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97483762
cyclopent-3-en-1-yl-[(6R)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97484513
cyclopent-3-en-1-yl-[(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone
CID 97484516

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97487296) is (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is Cc1ccnc(OC[C@H]2CN(CC3CCOCC3)Cc3cncn3C2)n1.
What is the InChIKey of (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is YLINTDCPFWWOFK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-15-2-5-21-19(22-15)26-13-17-10-23(9-16-3-6-25-7-4-16)12-18-8-20-14-24(18)11-17/h2,5,8,14,16-17H,3-4,6-7,9-13H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 357.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97487296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).