2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid

C13H13N3O4 — CID 69228891

IUPAC2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cn(CNc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O4/c17-11(18)6-9-7-16(13(20)15-12(9)19)8-14-10-4-2-1-3-5-10/h1-5,7,14H,6,8H2,(H,17,18)(H,15,19,20)
InChIKeyFHZLMCCFWVPVRN-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.23
Rot. Bonds5

About 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid

2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid (PubChem CID 69228891) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid
PubChem CID69228891
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cn(CNc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C13H13N3O4/c17-11(18)6-9-7-16(13(20)15-12(9)19)8-14-10-4-2-1-3-5-10/h1-5,7,14H,6,8H2,(H,17,18)(H,15,19,20)
InChIKeyFHZLMCCFWVPVRN-UHFFFAOYSA-N
XLogP0.23
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid (CID 69228891) is 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid is O=C(O)Cc1cn(CNc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
The InChIKey is FHZLMCCFWVPVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-11(18)6-9-7-16(13(20)15-12(9)19)8-14-10-4-2-1-3-5-10/h1-5,7,14H,6,8H2,(H,17,18)(H,15,19,20).
What are the key properties of 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid?
2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid has a molecular weight of 275.26 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(anilinomethyl)-2,4-dioxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 69228891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).