3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide

C26H24ClN7O4 — CID 136629904

IUPAC3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide
SMILES[H]/N=N/NC(=O)c1cccc(Oc2ccc(Nc3cc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)nc2C)c1
InChIInChI=1S/C26H24ClN7O4/c1-3-33-24(35)14-23(34(26(33)37)15-17-7-9-19(27)10-8-17)30-22-12-11-21(16(2)29-22)38-20-6-4-5-18(13-20)25(36)31-32-28/h4-14H,3,15H2,1-2H3,(H,29,30)(H2,28,31,36)
InChIKeyJFDZTHRLKANZDW-UHFFFAOYSA-N
MW533.98 g/mol
LogP4.65
Rot. Bonds9

About 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide

3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide (PubChem CID 136629904) has the molecular formula C26H24ClN7O4 and a molecular weight of 533.98 g/mol. Its IUPAC name is 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide.

Molecular Properties

Compound Name3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide
PubChem CID136629904
Molecular FormulaC26H24ClN7O4
Molecular Weight533.98 g/mol
Exact Mass533.16
IUPAC Name3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide
SMILES[H]/N=N/NC(=O)c1cccc(Oc2ccc(Nc3cc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)nc2C)c1
InChIInChI=1S/C26H24ClN7O4/c1-3-33-24(35)14-23(34(26(33)37)15-17-7-9-19(27)10-8-17)30-22-12-11-21(16(2)29-22)38-20-6-4-5-18(13-20)25(36)31-32-28/h4-14H,3,15H2,1-2H3,(H,29,30)(H2,28,31,36)
InChIKeyJFDZTHRLKANZDW-UHFFFAOYSA-N
XLogP4.65
TPSA143.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.98
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide?
The IUPAC name of 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide (CID 136629904) is 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide.
What is the SMILES notation for 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide?
The canonical SMILES for 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide is [H]/N=N/NC(=O)c1cccc(Oc2ccc(Nc3cc(=O)n(CC)c(=O)n3Cc3ccc(Cl)cc3)nc2C)c1.
What is the InChIKey of 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide?
The InChIKey is JFDZTHRLKANZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O4/c1-3-33-24(35)14-23(34(26(33)37)15-17-7-9-19(27)10-8-17)30-22-12-11-21(16(2)29-22)38-20-6-4-5-18(13-20)25(36)31-32-28/h4-14H,3,15H2,1-2H3,(H,29,30)(H2,28,31,36).
What are the key properties of 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide?
3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide has a molecular weight of 533.98 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-methyl-3-pyridinyl]oxy]-N-diazenylbenzamide is sourced from PubChem (CID 136629904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).