(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

C16H26N6O — CID 97386948

IUPAC(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C
InChIInChI=1S/C16H26N6O/c1-20(2)8-7-17-15(23)13-9-12-10-22(11-14(12)21(13)3)16-18-5-4-6-19-16/h4-6,12-14H,7-11H2,1-3H3,(H,17,23)/t12-,13+,14+/m0/s1
InChIKeyDJBVTUPPVUGRJJ-BFHYXJOUSA-N
MW318.42 g/mol
LogP-0.34
Rot. Bonds5

About (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide

(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (PubChem CID 97386948) has the molecular formula C16H26N6O and a molecular weight of 318.42 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
PubChem CID97386948
Molecular FormulaC16H26N6O
Molecular Weight318.42 g/mol
Exact Mass318.22
IUPAC Name(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C
InChIInChI=1S/C16H26N6O/c1-20(2)8-7-17-15(23)13-9-12-10-22(11-14(12)21(13)3)16-18-5-4-6-19-16/h4-6,12-14H,7-11H2,1-3H3,(H,17,23)/t12-,13+,14+/m0/s1
InChIKeyDJBVTUPPVUGRJJ-BFHYXJOUSA-N
XLogP-0.34
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The IUPAC name of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide (CID 97386948) is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is CN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C.
What is the InChIKey of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
The InChIKey is DJBVTUPPVUGRJJ-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H26N6O/c1-20(2)8-7-17-15(23)13-9-12-10-22(11-14(12)21(13)3)16-18-5-4-6-19-16/h4-6,12-14H,7-11H2,1-3H3,(H,17,23)/t12-,13+,14+/m0/s1.
What are the key properties of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide?
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide has a molecular weight of 318.42 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide is sourced from PubChem (CID 97386948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).