ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate

C16H18N2O5 — CID 138969528

IUPACethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c(C)c(Cc2cccc(O)c2)c1=O
InChIInChI=1S/C16H18N2O5/c1-3-23-14(20)9-18-15(21)13(10(2)17-16(18)22)8-11-5-4-6-12(19)7-11/h4-7,19H,3,8-9H2,1-2H3,(H,17,22)
InChIKeyPRSCARFSIKYHRZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.70
Rot. Bonds5

About ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate

ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate (PubChem CID 138969528) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate
PubChem CID138969528
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Nameethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)[nH]c(C)c(Cc2cccc(O)c2)c1=O
InChIInChI=1S/C16H18N2O5/c1-3-23-14(20)9-18-15(21)13(10(2)17-16(18)22)8-11-5-4-6-12(19)7-11/h4-7,19H,3,8-9H2,1-2H3,(H,17,22)
InChIKeyPRSCARFSIKYHRZ-UHFFFAOYSA-N
XLogP0.70
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate (CID 138969528) is ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)[nH]c(C)c(Cc2cccc(O)c2)c1=O.
What is the InChIKey of ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
The InChIKey is PRSCARFSIKYHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-3-23-14(20)9-18-15(21)13(10(2)17-16(18)22)8-11-5-4-6-12(19)7-11/h4-7,19H,3,8-9H2,1-2H3,(H,17,22).
What are the key properties of ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate?
ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate has a molecular weight of 318.33 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(3-hydroxyphenyl)methyl]-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl]acetate is sourced from PubChem (CID 138969528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).