1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C16H14N6O2 — CID 3236798

IUPAC1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O
InChIInChI=1S/C16H14N6O2/c1-19-12-8-22(21-9-17-18-10-21)14(11-6-4-3-5-7-11)13(12)15(23)20(2)16(19)24/h3-10H,1-2H3
InChIKeyPGQWZOFAFURRSC-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.61
Rot. Bonds2

About 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione

1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 3236798) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID3236798
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O
InChIInChI=1S/C16H14N6O2/c1-19-12-8-22(21-9-17-18-10-21)14(11-6-4-3-5-7-11)13(12)15(23)20(2)16(19)24/h3-10H,1-2H3
InChIKeyPGQWZOFAFURRSC-UHFFFAOYSA-N
XLogP0.61
TPSA79.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 3236798) is 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is PGQWZOFAFURRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-19-12-8-22(21-9-17-18-10-21)14(11-6-4-3-5-7-11)13(12)15(23)20(2)16(19)24/h3-10H,1-2H3.
What are the key properties of 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 322.33 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-phenyl-6-(1,2,4-triazol-4-yl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3236798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).