4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

C23H24N6O2 — CID 118489137

IUPAC4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCCNCC3)n(C)c2=O)cn1
InChIInChI=1S/C23H24N6O2/c1-28-22(30)20(18-8-9-19(31-2)26-15-18)21(17-6-4-16(14-24)5-7-17)27-23(28)29-12-3-10-25-11-13-29/h4-9,15,25H,3,10-13H2,1-2H3
InChIKeyXCLZWDCEBPSESG-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118489137) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118489137
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCCNCC3)n(C)c2=O)cn1
InChIInChI=1S/C23H24N6O2/c1-28-22(30)20(18-8-9-19(31-2)26-15-18)21(17-6-4-16(14-24)5-7-17)27-23(28)29-12-3-10-25-11-13-29/h4-9,15,25H,3,10-13H2,1-2H3
InChIKeyXCLZWDCEBPSESG-UHFFFAOYSA-N
XLogP2.19
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (CID 118489137) is 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCCNCC3)n(C)c2=O)cn1.
What is the InChIKey of 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is XCLZWDCEBPSESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-28-22(30)20(18-8-9-19(31-2)26-15-18)21(17-6-4-16(14-24)5-7-17)27-23(28)29-12-3-10-25-11-13-29/h4-9,15,25H,3,10-13H2,1-2H3.
What are the key properties of 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-diazepan-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118489137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).