1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride

C8H9ClN4O2 — CID 126838167

IUPAC1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cn(C2CNC2)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N4O2.ClH/c9-1-5-4-12(6-2-10-3-6)8(14)11-7(5)13;/h4,6,10H,2-3H2,(H,11,13,14);1H
InChIKeyFOBNYRFROKWIAJ-UHFFFAOYSA-N
MW228.64 g/mol
LogP-1.03
Rot. Bonds1

About 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride

1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride (PubChem CID 126838167) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride
PubChem CID126838167
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1cn(C2CNC2)c(=O)[nH]c1=O
InChIInChI=1S/C8H8N4O2.ClH/c9-1-5-4-12(6-2-10-3-6)8(14)11-7(5)13;/h4,6,10H,2-3H2,(H,11,13,14);1H
InChIKeyFOBNYRFROKWIAJ-UHFFFAOYSA-N
XLogP-1.03
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride?
The IUPAC name of 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride (CID 126838167) is 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride?
The canonical SMILES for 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride is Cl.N#Cc1cn(C2CNC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride?
The InChIKey is FOBNYRFROKWIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2.ClH/c9-1-5-4-12(6-2-10-3-6)8(14)11-7(5)13;/h4,6,10H,2-3H2,(H,11,13,14);1H.
What are the key properties of 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride?
1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride has a molecular weight of 228.64 g/mol, XLogP of -1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-2,4-dioxopyrimidine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 126838167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).