2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile

C17H19N5O — CID 56815321

IUPAC2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESCOc1ccnc(N2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H19N5O/c1-23-16-7-8-19-17(20-16)22-10-4-9-21(11-12-22)15-6-3-2-5-14(15)13-18/h2-3,5-8H,4,9-12H2,1H3
InChIKeyQRVGTENSSCCHFW-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.07
Rot. Bonds3

About 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile

2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 56815321) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID56815321
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESCOc1ccnc(N2CCCN(c3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H19N5O/c1-23-16-7-8-19-17(20-16)22-10-4-9-21(11-12-22)15-6-3-2-5-14(15)13-18/h2-3,5-8H,4,9-12H2,1H3
InChIKeyQRVGTENSSCCHFW-UHFFFAOYSA-N
XLogP2.07
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile (CID 56815321) is 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile is COc1ccnc(N2CCCN(c3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is QRVGTENSSCCHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-23-16-7-8-19-17(20-16)22-10-4-9-21(11-12-22)15-6-3-2-5-14(15)13-18/h2-3,5-8H,4,9-12H2,1H3.
What are the key properties of 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile?
2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 56815321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).