2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide

C15H21N5O3 — CID 97413119

IUPAC2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2C[C@H]3CN(CC(=O)N(C)C)C(=O)[C@H]3C2)ncn1
InChIInChI=1S/C15H21N5O3/c1-18(2)14(21)8-20-6-10-5-19(7-11(10)15(20)22)12-4-13(23-3)17-9-16-12/h4,9-11H,5-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyBXVXAUPJAIZEIV-QWRGUYRKSA-N
MW319.37 g/mol
LogP-0.53
Rot. Bonds4

About 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide

2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide (PubChem CID 97413119) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide
PubChem CID97413119
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2C[C@H]3CN(CC(=O)N(C)C)C(=O)[C@H]3C2)ncn1
InChIInChI=1S/C15H21N5O3/c1-18(2)14(21)8-20-6-10-5-19(7-11(10)15(20)22)12-4-13(23-3)17-9-16-12/h4,9-11H,5-8H2,1-3H3/t10-,11-/m0/s1
InChIKeyBXVXAUPJAIZEIV-QWRGUYRKSA-N
XLogP-0.53
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide (CID 97413119) is 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide is COc1cc(N2C[C@H]3CN(CC(=O)N(C)C)C(=O)[C@H]3C2)ncn1.
What is the InChIKey of 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide?
The InChIKey is BXVXAUPJAIZEIV-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-18(2)14(21)8-20-6-10-5-19(7-11(10)15(20)22)12-4-13(23-3)17-9-16-12/h4,9-11H,5-8H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide?
2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide has a molecular weight of 319.37 g/mol, XLogP of -0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-(6-methoxypyrimidin-4-yl)-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97413119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).