N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide

C25H17Cl3N6O3 — CID 5210742

IUPACN'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide
SMILESO=C(Nc1ccccc1)C(=O)Nc1c(Cl)ncnc1Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C25H17Cl3N6O3/c26-15-10-14(21(35)19(27)11-15)12-29-16-6-8-18(9-7-16)32-23-20(22(28)30-13-31-23)34-25(37)24(36)33-17-4-2-1-3-5-17/h1-13,35H,(H,33,36)(H,34,37)(H,30,31,32)/b29-12+
InChIKeyDLCJJXSTEKHYSJ-XKJRVUDJSA-N
MW555.81 g/mol
LogP6.21
Rot. Bonds6

About N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide

N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide (PubChem CID 5210742) has the molecular formula C25H17Cl3N6O3 and a molecular weight of 555.81 g/mol. Its IUPAC name is N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide.

Molecular Properties

Compound NameN'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide
PubChem CID5210742
Molecular FormulaC25H17Cl3N6O3
Molecular Weight555.81 g/mol
Exact Mass554.04
IUPAC NameN'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide
SMILESO=C(Nc1ccccc1)C(=O)Nc1c(Cl)ncnc1Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C25H17Cl3N6O3/c26-15-10-14(21(35)19(27)11-15)12-29-16-6-8-18(9-7-16)32-23-20(22(28)30-13-31-23)34-25(37)24(36)33-17-4-2-1-3-5-17/h1-13,35H,(H,33,36)(H,34,37)(H,30,31,32)/b29-12+
InChIKeyDLCJJXSTEKHYSJ-XKJRVUDJSA-N
XLogP6.21
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 56.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-hydroxybenzamide
CID 2725439
2,4-dichloro-6-[[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 3279697
2,4-dichloro-6-[(3-chlorophenyl)iminomethyl]phenol
CID 710336
2-[[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 3349045
N-(4-anilinophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108525447
N'-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 136672579
2,4-dichloro-6-[(3,5-dimethylphenyl)iminomethyl]phenol
CID 709091
4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-(4-fluorophenyl)benzenesulfonamide
CID 1272124
4-[(4-anilinophenyl)iminomethyl]benzene-1,3-diol
CID 788003
2-(3,5-dichloro-4-hydroxyphenyl)imino-3-oxo-N,3-diphenylpropanamide
CID 20725290
N-[4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]phenyl]propanamide
CID 4054098
2,4-dichloro-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 137279187

Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide?
The IUPAC name of N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide (CID 5210742) is N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide.
What is the SMILES notation for N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide?
The canonical SMILES for N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide is O=C(Nc1ccccc1)C(=O)Nc1c(Cl)ncnc1Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide?
The InChIKey is DLCJJXSTEKHYSJ-XKJRVUDJSA-N. The full InChI is InChI=1S/C25H17Cl3N6O3/c26-15-10-14(21(35)19(27)11-15)12-29-16-6-8-18(9-7-16)32-23-20(22(28)30-13-31-23)34-25(37)24(36)33-17-4-2-1-3-5-17/h1-13,35H,(H,33,36)(H,34,37)(H,30,31,32)/b29-12+.
What are the key properties of N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide?
N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide has a molecular weight of 555.81 g/mol, XLogP of 6.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-6-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]anilino]pyrimidin-5-yl]-N-phenyloxamide is sourced from PubChem (CID 5210742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).