(3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H22N4O3 — CID 131690954

IUPAC(3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOc1cnc(C(=O)N2C[C@H]3CN(CC(C)C)C(=O)[C@H]3C2)nc1
InChIInChI=1S/C16H22N4O3/c1-10(2)6-19-7-11-8-20(9-13(11)15(19)21)16(22)14-17-4-12(23-3)5-18-14/h4-5,10-11,13H,6-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyUFFGHGLGBOTKKN-YPMHNXCESA-N
MW318.38 g/mol
LogP0.67
Rot. Bonds4

About (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 131690954) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID131690954
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name(3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCOc1cnc(C(=O)N2C[C@H]3CN(CC(C)C)C(=O)[C@H]3C2)nc1
InChIInChI=1S/C16H22N4O3/c1-10(2)6-19-7-11-8-20(9-13(11)15(19)21)16(22)14-17-4-12(23-3)5-18-14/h4-5,10-11,13H,6-9H2,1-3H3/t11-,13+/m1/s1
InChIKeyUFFGHGLGBOTKKN-YPMHNXCESA-N
XLogP0.67
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Related Compounds

(3S)-N-(5-methoxypyrimidin-2-yl)-N-methyl-5-oxo-1-pentan-3-ylpyrrolidine-3-carboxamide
CID 164629697
(3aS*,6aS*)-2-(N,N-dimethylglycyl)-5-(5-methoxy-2-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72889134
(5-Methoxypyrimidin-2-yl)-[7-(2-methylpropyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone
CID 131683860
(5-Methoxypyrimidin-2-yl)-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 131683910
2-(Cyclobutylmethyl)-8-(5-methoxypyrimidine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131684723
[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 131686387
[(2S,3aR,6aR)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 131688070
(5S,9S)-2-(2-methoxyethyl)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688186
(5S,9S)-7-(5-methoxypyrimidine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688328
[7-(2-Methoxyethyl)-2,7-diazaspiro[3.4]octan-2-yl]-(5-methoxypyrimidin-2-yl)methanone
CID 131688909
(3aR,6aR)-2-(5-chloropyrimidine-2-carbonyl)-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131690997
(3aR,6aR)-5-(2-methoxyethyl)-2-(5-methoxypyrimidine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691119

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 131690954) is (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is COc1cnc(C(=O)N2C[C@H]3CN(CC(C)C)C(=O)[C@H]3C2)nc1.
What is the InChIKey of (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is UFFGHGLGBOTKKN-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10(2)6-19-7-11-8-20(9-13(11)15(19)21)16(22)14-17-4-12(23-3)5-18-14/h4-5,10-11,13H,6-9H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 318.38 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(5-methoxypyrimidine-2-carbonyl)-5-(2-methylpropyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 131690954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).