1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone

C16H19N5O — CID 154582418

IUPAC1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone
SMILESCC(=O)N1CC2CC(C)N(c3ncnc4cnccc34)C2C1
InChIInChI=1S/C16H19N5O/c1-10-5-12-7-20(11(2)22)8-15(12)21(10)16-13-3-4-17-6-14(13)18-9-19-16/h3-4,6,9-10,12,15H,5,7-8H2,1-2H3
InChIKeyKXYIRAQYEXUHLP-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.47
Rot. Bonds1

About 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone

1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone (PubChem CID 154582418) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone
PubChem CID154582418
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone
SMILESCC(=O)N1CC2CC(C)N(c3ncnc4cnccc34)C2C1
InChIInChI=1S/C16H19N5O/c1-10-5-12-7-20(11(2)22)8-15(12)21(10)16-13-3-4-17-6-14(13)18-9-19-16/h3-4,6,9-10,12,15H,5,7-8H2,1-2H3
InChIKeyKXYIRAQYEXUHLP-UHFFFAOYSA-N
XLogP1.47
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone?
The IUPAC name of 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone (CID 154582418) is 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone?
The canonical SMILES for 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone is CC(=O)N1CC2CC(C)N(c3ncnc4cnccc34)C2C1.
What is the InChIKey of 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone?
The InChIKey is KXYIRAQYEXUHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-10-5-12-7-20(11(2)22)8-15(12)21(10)16-13-3-4-17-6-14(13)18-9-19-16/h3-4,6,9-10,12,15H,5,7-8H2,1-2H3.
What are the key properties of 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone?
1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone has a molecular weight of 297.36 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-pyrido[3,4-d]pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)ethanone is sourced from PubChem (CID 154582418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).