5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione

C12H11N3O3 — CID 80643620

IUPAC5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ccncc2)c1=O
InChIInChI=1S/C12H11N3O3/c1-8(16)10-6-14-12(18)15(11(10)17)7-9-2-4-13-5-3-9/h2-6H,7H2,1H3,(H,14,18)
InChIKeyMPSPGJIVQJLITC-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.18
Rot. Bonds3

About 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643620) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID80643620
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(Cc2ccncc2)c1=O
InChIInChI=1S/C12H11N3O3/c1-8(16)10-6-14-12(18)15(11(10)17)7-9-2-4-13-5-3-9/h2-6H,7H2,1H3,(H,14,18)
InChIKeyMPSPGJIVQJLITC-UHFFFAOYSA-N
XLogP0.18
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione (CID 80643620) is 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(Cc2ccncc2)c1=O.
What is the InChIKey of 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is MPSPGJIVQJLITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8(16)10-6-14-12(18)15(11(10)17)7-9-2-4-13-5-3-9/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 245.24 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(pyridin-4-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).