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

C11H17N5O — CID 136687962

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one
SMILESNc1c(N2CCCC3CNCC32)nc[nH]c1=O
InChIInChI=1S/C11H17N5O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5,12H2,(H,14,15,17)
InChIKeyBZRJVMUADPXNFZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP-0.46
Rot. Bonds1

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

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one (PubChem CID 136687962) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one
PubChem CID136687962
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one
SMILESNc1c(N2CCCC3CNCC32)nc[nH]c1=O
InChIInChI=1S/C11H17N5O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5,12H2,(H,14,15,17)
InChIKeyBZRJVMUADPXNFZ-UHFFFAOYSA-N
XLogP-0.46
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 136687964
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136687965
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-amino-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733816
5-amino-4-[piperidin-3-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805337
5-amino-4-[cyclopropyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805355
5-amino-4-[piperidin-3-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805365
5-amino-4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136869158
5-amino-4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136880710
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

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-amino-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-amino-1H-pyrimidin-6-one (CID 136687962) is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-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-amino-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-amino-1H-pyrimidin-6-one is Nc1c(N2CCCC3CNCC32)nc[nH]c1=O.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one?
The InChIKey is BZRJVMUADPXNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c12-9-10(14-6-15-11(9)17)16-3-1-2-7-4-13-5-8(7)16/h6-8,13H,1-5,12H2,(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-amino-1H-pyrimidin-6-one?
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-5-amino-1H-pyrimidin-6-one has a molecular weight of 235.29 g/mol, XLogP of -0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 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-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 136687962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).