6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

C12H17N3O3 — CID 137108613

IUPAC6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC[C@H](OC)C(=O)N1Cc2nc(C)[nH]c(=O)c2C1
InChIInChI=1S/C12H17N3O3/c1-4-10(18-3)12(17)15-5-8-9(6-15)13-7(2)14-11(8)16/h10H,4-6H2,1-3H3,(H,13,14,16)/t10-/m0/s1
InChIKeyMIQCVBXCBSALKI-JTQLQIEISA-N
MW251.29 g/mol
LogP0.35
Rot. Bonds3

About 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 137108613) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID137108613
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC[C@H](OC)C(=O)N1Cc2nc(C)[nH]c(=O)c2C1
InChIInChI=1S/C12H17N3O3/c1-4-10(18-3)12(17)15-5-8-9(6-15)13-7(2)14-11(8)16/h10H,4-6H2,1-3H3,(H,13,14,16)/t10-/m0/s1
InChIKeyMIQCVBXCBSALKI-JTQLQIEISA-N
XLogP0.35
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one (CID 137108613) is 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is CC[C@H](OC)C(=O)N1Cc2nc(C)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is MIQCVBXCBSALKI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-10(18-3)12(17)15-5-8-9(6-15)13-7(2)14-11(8)16/h10H,4-6H2,1-3H3,(H,13,14,16)/t10-/m0/s1.
What are the key properties of 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one?
6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 251.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-methoxybutanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137108613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).