5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid

C12H11ClN4O5 — CID 146540493

IUPAC5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid
SMILESCCOc1cc(Nc2nc(=O)[nH]c(=O)[nH]2)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H11ClN4O5/c1-2-22-8-4-7(6(13)3-5(8)9(18)19)14-10-15-11(20)17-12(21)16-10/h3-4H,2H2,1H3,(H,18,19)(H3,14,15,16,17,20,21)
InChIKeyJRJDAURIUHWHCF-UHFFFAOYSA-N
MW326.70 g/mol
LogP0.95
Rot. Bonds5

About 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid

5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid (PubChem CID 146540493) has the molecular formula C12H11ClN4O5 and a molecular weight of 326.70 g/mol. Its IUPAC name is 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid
PubChem CID146540493
Molecular FormulaC12H11ClN4O5
Molecular Weight326.70 g/mol
Exact Mass326.04
IUPAC Name5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid
SMILESCCOc1cc(Nc2nc(=O)[nH]c(=O)[nH]2)c(Cl)cc1C(=O)O
InChIInChI=1S/C12H11ClN4O5/c1-2-22-8-4-7(6(13)3-5(8)9(18)19)14-10-15-11(20)17-12(21)16-10/h3-4H,2H2,1H3,(H,18,19)(H3,14,15,16,17,20,21)
InChIKeyJRJDAURIUHWHCF-UHFFFAOYSA-N
XLogP0.95
TPSA137.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.70
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid with MolForge

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Related Compounds

5-chloro-2-ethoxy-4-formamidobenzoic acid
CID 14877393
5-chloro-4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-2-methoxybenzoic acid
CID 43646818
5-chloro-4-(dimethylamino)-2-ethoxybenzoic acid
CID 11806852
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
5-chloro-2-methoxy-4-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 45429945
5-chloro-4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-methoxybenzoic acid
CID 43614487
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
5-chloro-2-methoxy-4-(1,3-thiazol-2-ylamino)benzoic acid
CID 43614491
5-chloro-4-[(2,6-dimethylpyrimidin-4-yl)amino]-2-methoxybenzoic acid
CID 60922188
5-chloro-4-(ethylsulfonylamino)-2-methoxybenzoic acid
CID 43405044
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
CID 168605912
N-(2-chloro-4,5-diethoxyphenyl)propanamide
CID 852887

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid?
The IUPAC name of 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid (CID 146540493) is 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid.
What is the SMILES notation for 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid?
The canonical SMILES for 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid is CCOc1cc(Nc2nc(=O)[nH]c(=O)[nH]2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid?
The InChIKey is JRJDAURIUHWHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O5/c1-2-22-8-4-7(6(13)3-5(8)9(18)19)14-10-15-11(20)17-12(21)16-10/h3-4H,2H2,1H3,(H,18,19)(H3,14,15,16,17,20,21).
What are the key properties of 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid?
5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid has a molecular weight of 326.70 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]-2-ethoxybenzoic acid is sourced from PubChem (CID 146540493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).