4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one

C12H17ClN4O — CID 136979092

IUPAC4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one
SMILESNC1CCCC2CN(c3nc[nH]c(=O)c3Cl)CC12
InChIInChI=1S/C12H17ClN4O/c13-10-11(15-6-16-12(10)18)17-4-7-2-1-3-9(14)8(7)5-17/h6-9H,1-5,14H2,(H,15,16,18)
InChIKeyHJNLHSDAVNALNF-UHFFFAOYSA-N
MW268.75 g/mol
LogP0.99
Rot. Bonds1

About 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one

4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136979092) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one
PubChem CID136979092
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one
SMILESNC1CCCC2CN(c3nc[nH]c(=O)c3Cl)CC12
InChIInChI=1S/C12H17ClN4O/c13-10-11(15-6-16-12(10)18)17-4-7-2-1-3-9(14)8(7)5-17/h6-9H,1-5,14H2,(H,15,16,18)
InChIKeyHJNLHSDAVNALNF-UHFFFAOYSA-N
XLogP0.99
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-chloro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136979809
4-(3-azabicyclo[3.3.1]nonan-3-yl)-5-chloro-1H-pyrimidin-6-one
CID 137001460
4-(3-amino-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136978257
5-chloro-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 137008987
2-(3-bromo-5-chloro-2-pyridinyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 114836392
5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979644
5-chloro-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 137009591
5-chloro-4-(4-piperidin-1-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 137009232
5-chloro-4-[(3R)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
CID 136879306
4-(3-acetylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136973289
4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-1,4-diazepan-2-one
CID 137009721
5-chloro-4-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136981221

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one (CID 136979092) is 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one is NC1CCCC2CN(c3nc[nH]c(=O)c3Cl)CC12.
What is the InChIKey of 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is HJNLHSDAVNALNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c13-10-11(15-6-16-12(10)18)17-4-7-2-1-3-9(14)8(7)5-17/h6-9H,1-5,14H2,(H,15,16,18).
What are the key properties of 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one?
4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 268.75 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136979092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).