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

C16H14N4O4 — CID 172877044

IUPAC5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C(c2c[nH]c(=O)[nH]c2=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H14N4O4/c1-8-2-4-9(5-3-8)12(10-6-17-15(23)19-13(10)21)11-7-18-16(24)20-14(11)22/h2-7,12H,1H3,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyVSOXMBQJJYQIIC-UHFFFAOYSA-N
MW326.31 g/mol
LogP-0.07
Rot. Bonds3

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

5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 172877044) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID172877044
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESCc1ccc(C(c2c[nH]c(=O)[nH]c2=O)c2c[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H14N4O4/c1-8-2-4-9(5-3-8)12(10-6-17-15(23)19-13(10)21)11-7-18-16(24)20-14(11)22/h2-7,12H,1H3,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyVSOXMBQJJYQIIC-UHFFFAOYSA-N
XLogP-0.07
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione (CID 172877044) is 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione is Cc1ccc(C(c2c[nH]c(=O)[nH]c2=O)c2c[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is VSOXMBQJJYQIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-8-2-4-9(5-3-8)12(10-6-17-15(23)19-13(10)21)11-7-18-16(24)20-14(11)22/h2-7,12H,1H3,(H2,17,19,21,23)(H2,18,20,22,24).
What are the key properties of 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione?
5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 326.31 g/mol, XLogP of -0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 172877044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).