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

C16H14N4O4 — CID 11551583

IUPAC6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Cc2c(Cc3ccccc3)[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C16H14N4O4/c21-13-10(8-17-15(23)19-13)7-11-12(18-16(24)20-14(11)22)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyCFQZYAUCRGNWAA-UHFFFAOYSA-N
MW326.31 g/mol
LogP-0.38
Rot. Bonds4

About 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione

6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 11551583) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID11551583
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(Cc2c(Cc3ccccc3)[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C16H14N4O4/c21-13-10(8-17-15(23)19-13)7-11-12(18-16(24)20-14(11)22)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,19,21,23)(H2,18,20,22,24)
InChIKeyCFQZYAUCRGNWAA-UHFFFAOYSA-N
XLogP-0.38
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione (CID 11551583) is 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(Cc2c(Cc3ccccc3)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is CFQZYAUCRGNWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c21-13-10(8-17-15(23)19-13)7-11-12(18-16(24)20-14(11)22)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,19,21,23)(H2,18,20,22,24).
What are the key properties of 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione?
6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 326.31 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11551583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).