2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C16H18N4O2 — CID 134071488

IUPAC2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1C2CN(Cc3ccco3)CC2CCN1c1cncnc1
InChIInChI=1S/C16H18N4O2/c21-16-15-10-19(9-14-2-1-5-22-14)8-12(15)3-4-20(16)13-6-17-11-18-7-13/h1-2,5-7,11-12,15H,3-4,8-10H2
InChIKeyICWGMJJWJLUFHG-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.55
Rot. Bonds3

About 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 134071488) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID134071488
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESO=C1C2CN(Cc3ccco3)CC2CCN1c1cncnc1
InChIInChI=1S/C16H18N4O2/c21-16-15-10-19(9-14-2-1-5-22-14)8-12(15)3-4-20(16)13-6-17-11-18-7-13/h1-2,5-7,11-12,15H,3-4,8-10H2
InChIKeyICWGMJJWJLUFHG-UHFFFAOYSA-N
XLogP1.55
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 124797364
(3aR,7aR)-2-[(6-methyl-2-pyridinyl)methyl]-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 155843818
(3aS,6aR)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124812971
(3aR,6aS)-2-[(5-methylthiophen-2-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376749
5-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131644283
(3aS,6aS)-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;dihydrochloride
CID 155834911
(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124805078
(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403168
N-[2-oxo-2-(4-oxo-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl)ethyl]acetamide
CID 134071493
1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021736

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 134071488) is 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is O=C1C2CN(Cc3ccco3)CC2CCN1c1cncnc1.
What is the InChIKey of 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is ICWGMJJWJLUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-16-15-10-19(9-14-2-1-5-22-14)8-12(15)3-4-20(16)13-6-17-11-18-7-13/h1-2,5-7,11-12,15H,3-4,8-10H2.
What are the key properties of 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 298.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-5-pyrimidin-5-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 134071488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).