1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C12H11N3O4 — CID 114957834

IUPAC1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1ccncc1Cn1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H11N3O4/c1-7-2-3-13-4-8(7)5-15-6-9(11(17)18)10(16)14-12(15)19/h2-4,6H,5H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyXHMLPBAYHWPANE-UHFFFAOYSA-N
MW261.24 g/mol
LogP-0.01
Rot. Bonds3

About 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 114957834) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID114957834
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1ccncc1Cn1cc(C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C12H11N3O4/c1-7-2-3-13-4-8(7)5-15-6-9(11(17)18)10(16)14-12(15)19/h2-4,6H,5H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyXHMLPBAYHWPANE-UHFFFAOYSA-N
XLogP-0.01
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-2,4-dioxopyrimidine-5-carboxylic acid
CID 79014884
2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 114954674
1-[(5-ethylthiophen-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 114136258
3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 114956383
5-methyl-3-[(4-methyl-3-pyridinyl)methyl]-1H-imidazole-2-thione
CID 114957165
6-hydroxy-1-[(4-methyl-3-pyridinyl)methyl]-5-propylpyrimidine-2,4-dione
CID 114958046
2,4-dioxo-1-(2,2,2-trifluoroethyl)pyrimidine-5-carboxylic acid
CID 79873769
2-[1-[(4-methyl-3-pyridinyl)methyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 114957567
1-(2,2-dimethylbutyl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 103466425
5-acetyl-1-benzylpyrimidine-2,4-dione
CID 3334243
1-[4-(dimethylamino)butyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 79875074
2,4-dioxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxylic acid
CID 115114703

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 114957834) is 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1ccncc1Cn1cc(C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is XHMLPBAYHWPANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-2-3-13-4-8(7)5-15-6-9(11(17)18)10(16)14-12(15)19/h2-4,6H,5H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 114957834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).