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

C15H23N5O2 — CID 98894870

IUPAC2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2CC[C@H]3[C@H]2CCN3CC(=O)N(C)C)ncn1
InChIInChI=1S/C15H23N5O2/c1-18(2)15(21)9-19-6-4-12-11(19)5-7-20(12)13-8-14(22-3)17-10-16-13/h8,10-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1
InChIKeyHRRGDYYSJQXNJG-NWDGAFQWSA-N
MW305.38 g/mol
LogP0.23
Rot. Bonds4

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

2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide (PubChem CID 98894870) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
PubChem CID98894870
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2CC[C@H]3[C@H]2CCN3CC(=O)N(C)C)ncn1
InChIInChI=1S/C15H23N5O2/c1-18(2)15(21)9-19-6-4-12-11(19)5-7-20(12)13-8-14(22-3)17-10-16-13/h8,10-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1
InChIKeyHRRGDYYSJQXNJG-NWDGAFQWSA-N
XLogP0.23
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide (CID 98894870) is 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide is COc1cc(N2CC[C@H]3[C@H]2CCN3CC(=O)N(C)C)ncn1.
What is the InChIKey of 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
The InChIKey is HRRGDYYSJQXNJG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-18(2)15(21)9-19-6-4-12-11(19)5-7-20(12)13-8-14(22-3)17-10-16-13/h8,10-12H,4-7,9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide?
2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide has a molecular weight of 305.38 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 98894870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).