ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H16Cl2N2O5 — CID 18777888

IUPACethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(Cl)ccc2Cl)NC(=O)NC1C
InChIInChI=1S/C16H16Cl2N2O5/c1-3-24-15(22)13-8(2)19-16(23)20-12(13)7-25-14(21)10-6-9(17)4-5-11(10)18/h4-6,8H,3,7H2,1-2H3,(H2,19,20,23)
InChIKeyOGTJRNHYHKJCTF-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.67
Rot. Bonds5

About ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18777888) has the molecular formula C16H16Cl2N2O5 and a molecular weight of 387.22 g/mol. Its IUPAC name is ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18777888
Molecular FormulaC16H16Cl2N2O5
Molecular Weight387.22 g/mol
Exact Mass386.04
IUPAC Nameethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(Cl)ccc2Cl)NC(=O)NC1C
InChIInChI=1S/C16H16Cl2N2O5/c1-3-24-15(22)13-8(2)19-16(23)20-12(13)7-25-14(21)10-6-9(17)4-5-11(10)18/h4-6,8H,3,7H2,1-2H3,(H2,19,20,23)
InChIKeyOGTJRNHYHKJCTF-UHFFFAOYSA-N
XLogP2.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18777888) is ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(Cl)ccc2Cl)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OGTJRNHYHKJCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O5/c1-3-24-15(22)13-8(2)19-16(23)20-12(13)7-25-14(21)10-6-9(17)4-5-11(10)18/h4-6,8H,3,7H2,1-2H3,(H2,19,20,23).
What are the key properties of ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.22 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,5-dichlorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18777888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).