1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile

C8H9N3O2 — CID 169129319

IUPAC1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile
SMILESCc1c(C#N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C8H9N3O2/c1-5-6(4-9)10(2)8(13)11(3)7(5)12/h1-3H3
InChIKeyIMMJBCAIQPBEFI-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.74
Rot. Bonds

About 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile

1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile (PubChem CID 169129319) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile.

Molecular Properties

Compound Name1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile
PubChem CID169129319
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile
SMILESCc1c(C#N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C8H9N3O2/c1-5-6(4-9)10(2)8(13)11(3)7(5)12/h1-3H3
InChIKeyIMMJBCAIQPBEFI-UHFFFAOYSA-N
XLogP-0.74
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile?
The IUPAC name of 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile (CID 169129319) is 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile.
What is the SMILES notation for 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile?
The canonical SMILES for 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile is Cc1c(C#N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile?
The InChIKey is IMMJBCAIQPBEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-5-6(4-9)10(2)8(13)11(3)7(5)12/h1-3H3.
What are the key properties of 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile?
1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile has a molecular weight of 179.18 g/mol, XLogP of -0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2,6-dioxopyrimidine-4-carbonitrile is sourced from PubChem (CID 169129319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).