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

C18H25N5O — CID 97487082

IUPAC(6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCc1ccnc(OC[C@H]2CN(CC3CCC3)Cc3cncn3C2)n1
InChIInChI=1S/C18H25N5O/c1-14-5-6-20-18(21-14)24-12-16-9-22(8-15-3-2-4-15)11-17-7-19-13-23(17)10-16/h5-7,13,15-16H,2-4,8-12H2,1H3/t16-/m0/s1
InChIKeyRDMGUWRPQXEHTP-INIZCTEOSA-N
MW327.43 g/mol
LogP2.29
Rot. Bonds5

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

(6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97487082) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name(6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97487082
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCc1ccnc(OC[C@H]2CN(CC3CCC3)Cc3cncn3C2)n1
InChIInChI=1S/C18H25N5O/c1-14-5-6-20-18(21-14)24-12-16-9-22(8-15-3-2-4-15)11-17-7-19-13-23(17)10-16/h5-7,13,15-16H,2-4,8-12H2,1H3/t16-/m0/s1
InChIKeyRDMGUWRPQXEHTP-INIZCTEOSA-N
XLogP2.29
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
2-(2-Imidazol-1-ylethoxy)-4-methylpyrimidine
CID 91181715
2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-methylpyrimidine
CID 72921249
2-[(3S)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-4-methylpyrimidine
CID 97283132
2-[(3R)-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-4-methylpyrimidine
CID 97283133
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)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97487082) is (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is Cc1ccnc(OC[C@H]2CN(CC3CCC3)Cc3cncn3C2)n1.
What is the InChIKey of (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is RDMGUWRPQXEHTP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-5-6-20-18(21-14)24-12-16-9-22(8-15-3-2-4-15)11-17-7-19-13-23(17)10-16/h5-7,13,15-16H,2-4,8-12H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
(6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 327.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97487082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).