2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile

C16H17N5O2 — CID 42947388

IUPAC2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile
SMILESN#CCCC(C#N)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2
InChIInChI=1S/C16H17N5O2/c17-7-4-5-12(9-18)11-21-15(22)13(10-19)14-6-2-1-3-8-20(14)16(21)23/h12H,1-6,8,11H2
InChIKeyFUBUALGVJBIRRL-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.05
Rot. Bonds4

About 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile

2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile (PubChem CID 42947388) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile
PubChem CID42947388
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile
SMILESN#CCCC(C#N)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2
InChIInChI=1S/C16H17N5O2/c17-7-4-5-12(9-18)11-21-15(22)13(10-19)14-6-2-1-3-8-20(14)16(21)23/h12H,1-6,8,11H2
InChIKeyFUBUALGVJBIRRL-UHFFFAOYSA-N
XLogP1.05
TPSA115.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile?
The IUPAC name of 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile (CID 42947388) is 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile.
What is the SMILES notation for 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile?
The canonical SMILES for 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile is N#CCCC(C#N)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2.
What is the InChIKey of 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile?
The InChIKey is FUBUALGVJBIRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-7-4-5-12(9-18)11-21-15(22)13(10-19)14-6-2-1-3-8-20(14)16(21)23/h12H,1-6,8,11H2.
What are the key properties of 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile?
2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile has a molecular weight of 311.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl)methyl]pentanedinitrile is sourced from PubChem (CID 42947388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).