3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid

C26H25ClN4O5 — CID 134823167

IUPAC3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid
SMILESCCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cn2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN4O5/c1-2-12-30-24(32)14-23(31(26(30)35)16-17-6-8-19(27)9-7-17)29-22-11-10-21(15-28-22)36-20-5-3-4-18(13-20)25(33)34/h3-11,13,15,23H,2,12,14,16H2,1H3,(H,28,29)(H,33,34)
InChIKeyMUURSWKVYWEQTM-UHFFFAOYSA-N
MW508.96 g/mol
LogP5.23
Rot. Bonds9

About 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid

3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid (PubChem CID 134823167) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid
PubChem CID134823167
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Name3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid
SMILESCCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cn2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C26H25ClN4O5/c1-2-12-30-24(32)14-23(31(26(30)35)16-17-6-8-19(27)9-7-17)29-22-11-10-21(15-28-22)36-20-5-3-4-18(13-20)25(33)34/h3-11,13,15,23H,2,12,14,16H2,1H3,(H,28,29)(H,33,34)
InChIKeyMUURSWKVYWEQTM-UHFFFAOYSA-N
XLogP5.23
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid with MolForge

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Related Compounds

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]-2-pyridinyl]propanoic acid
CID 68900219
1-(2-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyphenylcarbamoyl)-5-(N,N-dimethylcarbamimidoyl)phenyl)piperidine-4-carboxylic acid
CID 44419113
N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449312
3-Chloro-N-(4-(pyridin-3-yloxy)pyridin-2-yl)benzamide
CID 51037724
3-chloro-N-(6-pyridin-3-yloxy-2-pyridinyl)benzamide
CID 58349181
3-chloro-N-(4-fluoropyridin-2-yl)-5-(pyrimidin-5-yloxy)benzamide
CID 67236730
3-chloro-N-(6-fluoro-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936689
3-chloro-N-(6-methoxy-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936716
3-chloro-N-(6-methyl-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936726
3-chloro-N-(5-fluoro-2-pyridinyl)-5-pyrimidin-5-yloxybenzamide
CID 69936777
N-pyridin-2-yl-3-pyridin-3-yloxybenzamide
CID 69936778
N-(4-chloro-2-pyridinyl)-3-fluoro-5-pyrimidin-5-yloxybenzamide
CID 69936872

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid (CID 134823167) is 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid is CCCN1C(=O)CC(Nc2ccc(Oc3cccc(C(=O)O)c3)cn2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid?
The InChIKey is MUURSWKVYWEQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-2-12-30-24(32)14-23(31(26(30)35)16-17-6-8-19(27)9-7-17)29-22-11-10-21(15-28-22)36-20-5-3-4-18(13-20)25(33)34/h3-11,13,15,23H,2,12,14,16H2,1H3,(H,28,29)(H,33,34).
What are the key properties of 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid?
3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid has a molecular weight of 508.96 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]-3-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 134823167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).