4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one

C11H15ClN4O — CID 136687965

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC3CNCC32)c1Cl
InChIInChI=1S/C11H15ClN4O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5H2,(H,14,15,17)
InChIKeyDSYUJBUTJAWOEH-UHFFFAOYSA-N
MW254.72 g/mol
LogP0.61
Rot. Bonds1

About 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one (PubChem CID 136687965) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one
PubChem CID136687965
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC3CNCC32)c1Cl
InChIInChI=1S/C11H15ClN4O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5H2,(H,14,15,17)
InChIKeyDSYUJBUTJAWOEH-UHFFFAOYSA-N
XLogP0.61
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136677205
1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687961
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one
CID 136687962
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-pyrimidin-6-one
CID 136687966
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136687967
5-chloro-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805338
4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136880702
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1H-pyrimidin-6-one
CID 136899044
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-chloro-1H-pyrimidin-6-one
CID 136899045
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1H-pyrimidin-6-one
CID 136899046
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-iodo-1H-pyrimidin-6-one
CID 136899048
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-amino-1H-pyrimidin-6-one
CID 136899051

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one (CID 136687965) is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCC3CNCC32)c1Cl.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one?
The InChIKey is DSYUJBUTJAWOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5H2,(H,14,15,17).
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one?
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one has a molecular weight of 254.72 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136687965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).