3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

C19H23N3O2 — CID 11723850

IUPAC3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2cn([C@@H](C)c3ccccc3)cc21
InChIInChI=1S/C19H23N3O2/c1-13(2)10-22-17-12-21(14(3)15-8-6-5-7-9-15)11-16(17)18(23)20(4)19(22)24/h5-9,11-14H,10H2,1-4H3/t14-/m0/s1
InChIKeyLDTOGLNANBBKQF-AWEZNQCLSA-N
MW325.41 g/mol
LogP2.77
Rot. Bonds4

About 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione

3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 11723850) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID11723850
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2cn([C@@H](C)c3ccccc3)cc21
InChIInChI=1S/C19H23N3O2/c1-13(2)10-22-17-12-21(14(3)15-8-6-5-7-9-15)11-16(17)18(23)20(4)19(22)24/h5-9,11-14H,10H2,1-4H3/t14-/m0/s1
InChIKeyLDTOGLNANBBKQF-AWEZNQCLSA-N
XLogP2.77
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 11723850) is 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2cn([C@@H](C)c3ccccc3)cc21.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is LDTOGLNANBBKQF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13(2)10-22-17-12-21(14(3)15-8-6-5-7-9-15)11-16(17)18(23)20(4)19(22)24/h5-9,11-14H,10H2,1-4H3/t14-/m0/s1.
What are the key properties of 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione?
3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 325.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-6-[(1S)-1-phenylethyl]pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11723850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).