7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C18H26N6O — CID 97411631

IUPAC7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCOc1cc(N2CCc3ncc(CN4CCCCC4)n3CC2)ncn1
InChIInChI=1S/C18H26N6O/c1-25-18-11-17(20-14-21-18)23-8-5-16-19-12-15(24(16)10-9-23)13-22-6-3-2-4-7-22/h11-12,14H,2-10,13H2,1H3
InChIKeyPMIBGMVNRWSKOC-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.73
Rot. Bonds4

About 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97411631) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97411631
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESCOc1cc(N2CCc3ncc(CN4CCCCC4)n3CC2)ncn1
InChIInChI=1S/C18H26N6O/c1-25-18-11-17(20-14-21-18)23-8-5-16-19-12-15(24(16)10-9-23)13-22-6-3-2-4-7-22/h11-12,14H,2-10,13H2,1H3
InChIKeyPMIBGMVNRWSKOC-UHFFFAOYSA-N
XLogP1.73
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97411631) is 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is COc1cc(N2CCc3ncc(CN4CCCCC4)n3CC2)ncn1.
What is the InChIKey of 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is PMIBGMVNRWSKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-25-18-11-17(20-14-21-18)23-8-5-16-19-12-15(24(16)10-9-23)13-22-6-3-2-4-7-22/h11-12,14H,2-10,13H2,1H3.
What are the key properties of 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 342.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97411631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).