2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid

C20H14Cl2N4O4 — CID 177035402

IUPAC2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(OCc2ncc(Cl)cn2)cc(=O)c(C(=O)O)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H14Cl2N4O4/c1-2-26-17(30-10-16-24-8-13(21)9-25-16)6-15(27)18(20(28)29)19(26)11-3-4-12(7-23)14(22)5-11/h3-6,8-9H,2,10H2,1H3,(H,28,29)
InChIKeyMHNOFGXULJKXGH-UHFFFAOYSA-N
MW445.26 g/mol
LogP3.78
Rot. Bonds6

About 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid

2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 177035402) has the molecular formula C20H14Cl2N4O4 and a molecular weight of 445.26 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID177035402
Molecular FormulaC20H14Cl2N4O4
Molecular Weight445.26 g/mol
Exact Mass444.04
IUPAC Name2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(OCc2ncc(Cl)cn2)cc(=O)c(C(=O)O)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C20H14Cl2N4O4/c1-2-26-17(30-10-16-24-8-13(21)9-25-16)6-15(27)18(20(28)29)19(26)11-3-4-12(7-23)14(22)5-11/h3-6,8-9H,2,10H2,1H3,(H,28,29)
InChIKeyMHNOFGXULJKXGH-UHFFFAOYSA-N
XLogP3.78
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dichlorophenyl)-6-ethoxy-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604862
2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932834
6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 177035420
6-[(6-chloro-2-pyridinyl)methoxy]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 177035419
6-(3-cyanophenoxy)-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604875
6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604769
6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604819
2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932750
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxo-5-phenylpyridine-3-carboxylic acid
CID 163387995
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyridine-3-carboxylic acid
CID 168932987
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid
CID 168932835
6-[(6-acetyl-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604777

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 177035402) is 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(OCc2ncc(Cl)cn2)cc(=O)c(C(=O)O)c1-c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is MHNOFGXULJKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O4/c1-2-26-17(30-10-16-24-8-13(21)9-25-16)6-15(27)18(20(28)29)19(26)11-3-4-12(7-23)14(22)5-11/h3-6,8-9H,2,10H2,1H3,(H,28,29).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid?
2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 445.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 177035402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).