ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate

C14H12Cl2N2O3 — CID 62022661

IUPACethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C14H12Cl2N2O3/c1-2-21-14(20)9-7-17-12(18-13(9)19)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,17,18,19)
InChIKeyKXLUVZOUKIBDKJ-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 62022661) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID62022661
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Nameethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O
InChIInChI=1S/C14H12Cl2N2O3/c1-2-21-14(20)9-7-17-12(18-13(9)19)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,17,18,19)
InChIKeyKXLUVZOUKIBDKJ-UHFFFAOYSA-N
XLogP2.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate (CID 62022661) is ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cc2c(Cl)cccc2Cl)[nH]c1=O.
What is the InChIKey of ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is KXLUVZOUKIBDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-2-21-14(20)9-7-17-12(18-13(9)19)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 62022661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).