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

C16H22N6 — CID 97390196

IUPAC7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1cnc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1
InChIInChI=1S/C16H22N6/c1-2-8-20(7-1)13-14-12-19-15-4-9-21(10-11-22(14)15)16-17-5-3-6-18-16/h3,5-6,12H,1-2,4,7-11,13H2
InChIKeyZNNNRYCQWKGHGO-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.33
Rot. Bonds3

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

7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97390196) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97390196
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESc1cnc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1
InChIInChI=1S/C16H22N6/c1-2-8-20(7-1)13-14-12-19-15-4-9-21(10-11-22(14)15)16-17-5-3-6-18-16/h3,5-6,12H,1-2,4,7-11,13H2
InChIKeyZNNNRYCQWKGHGO-UHFFFAOYSA-N
XLogP1.33
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97390196) is 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is c1cnc(N2CCc3ncc(CN4CCCC4)n3CC2)nc1.
What is the InChIKey of 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is ZNNNRYCQWKGHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c1-2-8-20(7-1)13-14-12-19-15-4-9-21(10-11-22(14)15)16-17-5-3-6-18-16/h3,5-6,12H,1-2,4,7-11,13H2.
What are the key properties of 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 298.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrimidin-2-yl-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97390196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).