2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide

C14H21N5O — CID 97386534

IUPAC2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H21N5O/c1-17(2)13(20)10-18-8-4-12-11(18)5-9-19(12)14-15-6-3-7-16-14/h3,6-7,11-12H,4-5,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJHORLQSLOYUQEJ-NEPJUHHUSA-N
MW275.36 g/mol
LogP0.22
Rot. Bonds3

About 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide

2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide (PubChem CID 97386534) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
PubChem CID97386534
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CC[C@H]2[C@H]1CCN2c1ncccn1
InChIInChI=1S/C14H21N5O/c1-17(2)13(20)10-18-8-4-12-11(18)5-9-19(12)14-15-6-3-7-16-14/h3,6-7,11-12H,4-5,8-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyJHORLQSLOYUQEJ-NEPJUHHUSA-N
XLogP0.22
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide (CID 97386534) is 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CC[C@H]2[C@H]1CCN2c1ncccn1.
What is the InChIKey of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
The InChIKey is JHORLQSLOYUQEJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21N5O/c1-17(2)13(20)10-18-8-4-12-11(18)5-9-19(12)14-15-6-3-7-16-14/h3,6-7,11-12H,4-5,8-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide has a molecular weight of 275.36 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97386534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).