ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate

C13H11Cl2N3O3 — CID 17229204

IUPACethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)[nH]c1=O
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-12(20)10-6-16-13(18-11(10)19)17-9-4-7(14)3-8(15)5-9/h3-6H,2H2,1H3,(H2,16,17,18,19)
InChIKeyGVGJXIFGJKZOFD-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.00
Rot. Bonds4

About ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate

ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 17229204) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID17229204
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Nameethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)[nH]c1=O
InChIInChI=1S/C13H11Cl2N3O3/c1-2-21-12(20)10-6-16-13(18-11(10)19)17-9-4-7(14)3-8(15)5-9/h3-6H,2H2,1H3,(H2,16,17,18,19)
InChIKeyGVGJXIFGJKZOFD-UHFFFAOYSA-N
XLogP3.00
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3,5-dichloroanilino)-4-methylpyrimidine-5-carboxylate
CID 17121379
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
ethyl 6-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]-1H-pyrimidine-5-carboxylate
CID 139267217
ethyl 2-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 62022661
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-[1-(3,4-dichlorophenyl)prop-1-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxylate
CID 126817802
ethyl 2-[(4-nitrobenzoyl)amino]-6-oxo-1H-pyrimidine-5-carboxylate
CID 23763029
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
CID 20627001
ethyl 2,6-dioxo-1,5-dihydropyrido[2,3-b]pyrazine-7-carboxylate
CID 168862194
ethyl N-[5-(3,5-dichloroanilino)-2-pyridinyl]carbamate
CID 113036803
ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
CID 71553238
ethyl 5-[(4-chlorophenyl)carbamoyl]-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 46320509

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate (CID 17229204) is ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2cc(Cl)cc(Cl)c2)[nH]c1=O.
What is the InChIKey of ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is GVGJXIFGJKZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-2-21-12(20)10-6-16-13(18-11(10)19)17-9-4-7(14)3-8(15)5-9/h3-6H,2H2,1H3,(H2,16,17,18,19).
What are the key properties of ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate?
ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dichloroanilino)-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 17229204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).