benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate

C18H14N2O3 — CID 122200489

IUPACbenzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(-c2cnc[nH]c2=O)c1
InChIInChI=1S/C18H14N2O3/c21-17-16(10-19-12-20-17)14-7-4-8-15(9-14)18(22)23-11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,20,21)
InChIKeyMJEUAXXXKDHKHB-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.79
Rot. Bonds4

About benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate

benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate (PubChem CID 122200489) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate.

Molecular Properties

Compound Namebenzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
PubChem CID122200489
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Namebenzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate
SMILESO=C(OCc1ccccc1)c1cccc(-c2cnc[nH]c2=O)c1
InChIInChI=1S/C18H14N2O3/c21-17-16(10-19-12-20-17)14-7-4-8-15(9-14)18(22)23-11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,20,21)
InChIKeyMJEUAXXXKDHKHB-UHFFFAOYSA-N
XLogP2.79
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-acetylphenyl)-1H-pyrimidin-6-one
CID 122200465
benzyl 4-(1H-imidazol-5-yl)benzoate
CID 143490963
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-(3-formylphenyl)benzoate
CID 177345183
benzyl benzoate
CID 2345
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
benzyl 3-(2-chloropyrimidin-4-yl)benzoate
CID 44754977
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 72546521
ethyl 3-[2-(5-chloro-2-phenylmethoxy-3-pyridinyl)phenyl]benzoate
CID 58730984
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate?
The IUPAC name of benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate (CID 122200489) is benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate.
What is the SMILES notation for benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate?
The canonical SMILES for benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate is O=C(OCc1ccccc1)c1cccc(-c2cnc[nH]c2=O)c1.
What is the InChIKey of benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate?
The InChIKey is MJEUAXXXKDHKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-17-16(10-19-12-20-17)14-7-4-8-15(9-14)18(22)23-11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,19,20,21).
What are the key properties of benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate?
benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate has a molecular weight of 306.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(6-oxo-1H-pyrimidin-5-yl)benzoate is sourced from PubChem (CID 122200489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).