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

C14H18N4O2 — CID 136687979

IUPAC1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H18N4O2/c19-12-6-11(16-13(17-12)8-3-4-8)18-5-1-2-9-10(18)7-15-14(9)20/h6,8-10H,1-5,7H2,(H,15,20)(H,16,17,19)
InChIKeyRICLYKZGFTWLSF-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.36
Rot. Bonds2

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

1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 136687979) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-(2-cyclopropyl-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-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID136687979
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2c1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H18N4O2/c19-12-6-11(16-13(17-12)8-3-4-8)18-5-1-2-9-10(18)7-15-14(9)20/h6,8-10H,1-5,7H2,(H,15,20)(H,16,17,19)
InChIKeyRICLYKZGFTWLSF-UHFFFAOYSA-N
XLogP0.36
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-cyclopropyl-6-oxo-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

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-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-(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
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
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136899042
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136899043
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136899047

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-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-(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) is 1-(2-cyclopropyl-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-(2-cyclopropyl-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-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2c1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RICLYKZGFTWLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-12-6-11(16-13(17-12)8-3-4-8)18-5-1-2-9-10(18)7-15-14(9)20/h6,8-10H,1-5,7H2,(H,15,20)(H,16,17,19).
What are the key properties of 1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2-cyclopropyl-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 274.32 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-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 136687979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).