4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C13H18N4O2 — CID 17456218

IUPAC4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCCCCC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H18N4O2/c1-15-11(17-7-5-3-4-6-8-17)10(9-14)12(18)16(2)13(15)19/h3-8H2,1-2H3
InChIKeyFPDKVCJJKAGAEW-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.34
Rot. Bonds1

About 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 17456218) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID17456218
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(N2CCCCCC2)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H18N4O2/c1-15-11(17-7-5-3-4-6-8-17)10(9-14)12(18)16(2)13(15)19/h3-8H2,1-2H3
InChIKeyFPDKVCJJKAGAEW-UHFFFAOYSA-N
XLogP0.34
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 17456218) is 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(N2CCCCCC2)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is FPDKVCJJKAGAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-15-11(17-7-5-3-4-6-8-17)10(9-14)12(18)16(2)13(15)19/h3-8H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 262.31 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 17456218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).