(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C14H18N4O2 — CID 124799356

IUPAC(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESC=CCN1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2C1=O
InChIInChI=1S/C14H18N4O2/c1-3-4-17-6-10-7-18(8-11(10)14(17)19)12-5-13(20-2)16-9-15-12/h3,5,9-11H,1,4,6-8H2,2H3/t10-,11+/m0/s1
InChIKeyYMVBWODEYBKTTH-WDEREUQCSA-N
MW274.32 g/mol
LogP0.57
Rot. Bonds4

About (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124799356) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124799356
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESC=CCN1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2C1=O
InChIInChI=1S/C14H18N4O2/c1-3-4-17-6-10-7-18(8-11(10)14(17)19)12-5-13(20-2)16-9-15-12/h3,5,9-11H,1,4,6-8H2,2H3/t10-,11+/m0/s1
InChIKeyYMVBWODEYBKTTH-WDEREUQCSA-N
XLogP0.57
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124799356) is (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is C=CCN1C[C@H]2CN(c3cc(OC)ncn3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is YMVBWODEYBKTTH-WDEREUQCSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-4-17-6-10-7-18(8-11(10)14(17)19)12-5-13(20-2)16-9-15-12/h3,5,9-11H,1,4,6-8H2,2H3/t10-,11+/m0/s1.
What are the key properties of (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 274.32 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124799356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).