8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C17H25N5O2 — CID 133139363

IUPAC8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOc1cc(N2Cc3cncn3CC(COCC(C)C)C2)ncn1
InChIInChI=1S/C17H25N5O2/c1-13(2)9-24-10-14-6-21(8-15-5-18-12-22(15)7-14)16-4-17(23-3)20-11-19-16/h4-5,11-14H,6-10H2,1-3H3
InChIKeyVAKBXAOFOOQXLS-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.99
Rot. Bonds6

About 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 133139363) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID133139363
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOc1cc(N2Cc3cncn3CC(COCC(C)C)C2)ncn1
InChIInChI=1S/C17H25N5O2/c1-13(2)9-24-10-14-6-21(8-15-5-18-12-22(15)7-14)16-4-17(23-3)20-11-19-16/h4-5,11-14H,6-10H2,1-3H3
InChIKeyVAKBXAOFOOQXLS-UHFFFAOYSA-N
XLogP1.99
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 133139363) is 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is COc1cc(N2Cc3cncn3CC(COCC(C)C)C2)ncn1.
What is the InChIKey of 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is VAKBXAOFOOQXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-13(2)9-24-10-14-6-21(8-15-5-18-12-22(15)7-14)16-4-17(23-3)20-11-19-16/h4-5,11-14H,6-10H2,1-3H3.
What are the key properties of 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 331.42 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 133139363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).