methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

C13H10Cl2N2O4 — CID 135928512

IUPACmethyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O
InChIInChI=1S/C13H10Cl2N2O4/c1-21-13(20)10-11(18)12(19)17-9(16-10)5-6-2-3-7(14)8(15)4-6/h2-4,18H,5H2,1H3,(H,16,17,19)
InChIKeyBAQOVWBGJHUBFR-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.16
Rot. Bonds3

About methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate

methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135928512) has the molecular formula C13H10Cl2N2O4 and a molecular weight of 329.14 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135928512
Molecular FormulaC13H10Cl2N2O4
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O
InChIInChI=1S/C13H10Cl2N2O4/c1-21-13(20)10-11(18)12(19)17-9(16-10)5-6-2-3-7(14)8(15)4-6/h2-4,18H,5H2,1H3,(H,16,17,19)
InChIKeyBAQOVWBGJHUBFR-UHFFFAOYSA-N
XLogP2.16
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate (CID 135928512) is methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1O.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is BAQOVWBGJHUBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O4/c1-21-13(20)10-11(18)12(19)17-9(16-10)5-6-2-3-7(14)8(15)4-6/h2-4,18H,5H2,1H3,(H,16,17,19).
What are the key properties of methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 329.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135928512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).