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

C14H20N4O2 — CID 136687983

IUPAC1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)c1nc(N2CCCC3C(=O)NCC32)cc(=O)[nH]1
InChIInChI=1S/C14H20N4O2/c1-8(2)13-16-11(6-12(19)17-13)18-5-3-4-9-10(18)7-15-14(9)20/h6,8-10H,3-5,7H2,1-2H3,(H,15,20)(H,16,17,19)
InChIKeyLDTFSGFERDXSLQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.61
Rot. Bonds2

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

1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 136687983) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID136687983
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(C)c1nc(N2CCCC3C(=O)NCC32)cc(=O)[nH]1
InChIInChI=1S/C14H20N4O2/c1-8(2)13-16-11(6-12(19)17-13)18-5-3-4-9-10(18)7-15-14(9)20/h6,8-10H,3-5,7H2,1-2H3,(H,15,20)(H,16,17,19)
InChIKeyLDTFSGFERDXSLQ-UHFFFAOYSA-N
XLogP0.61
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-isopropyl-3-piperidinecarboxamide
CID 136249179
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687960
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136687963
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)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136687968
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136687970
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136687976
N-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-3-carboxamide
CID 136687977
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687978
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687979
1-(6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687981
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687982

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 136687983) is 1-(6-oxo-2-propan-2-yl-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-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(C)c1nc(N2CCCC3C(=O)NCC32)cc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LDTFSGFERDXSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-8(2)13-16-11(6-12(19)17-13)18-5-3-4-9-10(18)7-15-14(9)20/h6,8-10H,3-5,7H2,1-2H3,(H,15,20)(H,16,17,19).
What are the key properties of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 276.34 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 136687983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).