1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone

C17H20N4O2 — CID 56721503

IUPAC1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2c(-c3cccc(C)c3)nc(N)nc2C1C
InChIInChI=1S/C17H20N4O2/c1-10-5-4-6-12(7-10)16-13-8-21(14(22)9-23-3)11(2)15(13)19-17(18)20-16/h4-7,11H,8-9H2,1-3H3,(H2,18,19,20)
InChIKeyZMFNLWVXIHZXIS-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.08
Rot. Bonds3

About 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone

1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone (PubChem CID 56721503) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone
PubChem CID56721503
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2c(-c3cccc(C)c3)nc(N)nc2C1C
InChIInChI=1S/C17H20N4O2/c1-10-5-4-6-12(7-10)16-13-8-21(14(22)9-23-3)11(2)15(13)19-17(18)20-16/h4-7,11H,8-9H2,1-3H3,(H2,18,19,20)
InChIKeyZMFNLWVXIHZXIS-UHFFFAOYSA-N
XLogP2.08
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone (CID 56721503) is 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone is COCC(=O)N1Cc2c(-c3cccc(C)c3)nc(N)nc2C1C.
What is the InChIKey of 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone?
The InChIKey is ZMFNLWVXIHZXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-10-5-4-6-12(7-10)16-13-8-21(14(22)9-23-3)11(2)15(13)19-17(18)20-16/h4-7,11H,8-9H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone?
1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone has a molecular weight of 312.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone is sourced from PubChem (CID 56721503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).