1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C12H16N4O3 — CID 136687980

IUPAC1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(N2CCCC3C(=O)NCC32)nc[nH]c1=O
InChIInChI=1S/C12H16N4O3/c1-19-9-10(14-6-15-12(9)18)16-4-2-3-7-8(16)5-13-11(7)17/h6-8H,2-5H2,1H3,(H,13,17)(H,14,15,18)
InChIKeyXDLZQMZSLBIODL-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.51
Rot. Bonds2

About 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 136687980) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID136687980
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1c(N2CCCC3C(=O)NCC32)nc[nH]c1=O
InChIInChI=1S/C12H16N4O3/c1-19-9-10(14-6-15-12(9)18)16-4-2-3-7-8(16)5-13-11(7)17/h6-8H,2-5H2,1H3,(H,13,17)(H,14,15,18)
InChIKeyXDLZQMZSLBIODL-UHFFFAOYSA-N
XLogP-0.51
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
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)-5-methoxy-1H-pyrimidin-6-one
CID 136687969
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136687974
4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136869155
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136899049
4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136948245
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-5-methoxy-1H-pyrimidin-6-one
CID 136975006
5-methoxy-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136976009
5-methoxy-4-(3-pyrrolidin-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136977621
N-(2-aminoethyl)-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 136978012
5-methoxy-4-(4-pyrrolidin-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136978039
4-[2-(aminomethyl)-3-methylpiperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136989372
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 137009004

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 136687980) is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is COc1c(N2CCCC3C(=O)NCC32)nc[nH]c1=O.
What is the InChIKey of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XDLZQMZSLBIODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-19-9-10(14-6-15-12(9)18)16-4-2-3-7-8(16)5-13-11(7)17/h6-8H,2-5H2,1H3,(H,13,17)(H,14,15,18).
What are the key properties of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 264.28 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 136687980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).