5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione

C15H11ClN4O4 — CID 172877337

IUPAC5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(c2ccccc2Cl)c2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C15H11ClN4O4/c16-10-4-2-1-3-7(10)11(8-5-17-14(23)19-12(8)21)9-6-18-15(24)20-13(9)22/h1-6,11H,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyLVKLKPZPUXACJZ-UHFFFAOYSA-N
MW346.73 g/mol
LogP0.27
Rot. Bonds3

About 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione

5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 172877337) has the molecular formula C15H11ClN4O4 and a molecular weight of 346.73 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID172877337
Molecular FormulaC15H11ClN4O4
Molecular Weight346.73 g/mol
Exact Mass346.05
IUPAC Name5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(c2ccccc2Cl)c2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C15H11ClN4O4/c16-10-4-2-1-3-7(10)11(8-5-17-14(23)19-12(8)21)9-6-18-15(24)20-13(9)22/h1-6,11H,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyLVKLKPZPUXACJZ-UHFFFAOYSA-N
XLogP0.27
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione (CID 172877337) is 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C(c2ccccc2Cl)c2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is LVKLKPZPUXACJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O4/c16-10-4-2-1-3-7(10)11(8-5-17-14(23)19-12(8)21)9-6-18-15(24)20-13(9)22/h1-6,11H,(H2,17,19,21,23)(H2,18,20,22,24).
What are the key properties of 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 346.73 g/mol, XLogP of 0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)-(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 172877337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).