(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H20N4O3 — CID 97376764

IUPAC(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCOCC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H20N4O3/c21-15(11-1-3-23-4-2-11)19-7-12-8-20(16(22)14(12)9-19)13-5-17-10-18-6-13/h5-6,10-12,14H,1-4,7-9H2/t12-,14-/m0/s1
InChIKeyPOFYQRBEJNNAGM-JSGCOSHPSA-N
MW316.36 g/mol
LogP0.32
Rot. Bonds2

About (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376764) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376764
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(C1CCOCC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H20N4O3/c21-15(11-1-3-23-4-2-11)19-7-12-8-20(16(22)14(12)9-19)13-5-17-10-18-6-13/h5-6,10-12,14H,1-4,7-9H2/t12-,14-/m0/s1
InChIKeyPOFYQRBEJNNAGM-JSGCOSHPSA-N
XLogP0.32
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376764) is (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(C1CCOCC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is POFYQRBEJNNAGM-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-15(11-1-3-23-4-2-11)19-7-12-8-20(16(22)14(12)9-19)13-5-17-10-18-6-13/h5-6,10-12,14H,1-4,7-9H2/t12-,14-/m0/s1.
What are the key properties of (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 316.36 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).