1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione

C18H21N3O2 — CID 663643

IUPAC1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1
InChIInChI=1S/C18H21N3O2/c1-11(2)21-10-14-15(17(22)20(5)18(23)19(14)4)16(21)13-8-6-7-12(3)9-13/h6-11H,1-5H3
InChIKeyYLYKHMPMJRLQQV-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.60
Rot. Bonds2

About 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione

1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 663643) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID663643
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1
InChIInChI=1S/C18H21N3O2/c1-11(2)21-10-14-15(17(22)20(5)18(23)19(14)4)16(21)13-8-6-7-12(3)9-13/h6-11H,1-5H3
InChIKeyYLYKHMPMJRLQQV-UHFFFAOYSA-N
XLogP2.60
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 663643) is 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1.
What is the InChIKey of 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is YLYKHMPMJRLQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-11(2)21-10-14-15(17(22)20(5)18(23)19(14)4)16(21)13-8-6-7-12(3)9-13/h6-11H,1-5H3.
What are the key properties of 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 311.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylphenyl)-6-propan-2-ylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 663643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).