3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride

C23H18Cl3N5O2 — CID 44532669

IUPAC3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)n2)c1
InChIInChI=1S/C23H17Cl2N5O2.ClH/c24-15-4-2-6-18(12-15)32-20-8-7-17(13-19(20)25)28-21-9-10-27-23(30-21)29-16-5-1-3-14(11-16)22(26)31;/h1-13H,(H2,26,31)(H2,27,28,29,30);1H
InChIKeyPUTVKBXVYTZRJZ-UHFFFAOYSA-N
MW502.79 g/mol
LogP6.58
Rot. Bonds7

About 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride

3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride (PubChem CID 44532669) has the molecular formula C23H18Cl3N5O2 and a molecular weight of 502.79 g/mol. Its IUPAC name is 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
PubChem CID44532669
Molecular FormulaC23H18Cl3N5O2
Molecular Weight502.79 g/mol
Exact Mass501.05
IUPAC Name3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)n2)c1
InChIInChI=1S/C23H17Cl2N5O2.ClH/c24-15-4-2-6-18(12-15)32-20-8-7-17(13-19(20)25)28-21-9-10-27-23(30-21)29-16-5-1-3-14(11-16)22(26)31;/h1-13H,(H2,26,31)(H2,27,28,29,30);1H
InChIKeyPUTVKBXVYTZRJZ-UHFFFAOYSA-N
XLogP6.58
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(3-hydroxy-4-methylanilino)pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 57392873
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
3-[[4-[4-(2-methylphenoxy)-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 44532680
N-[4-[[4-(3-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112903681
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
3-[(4-aminopyrimidin-2-yl)amino]benzamide
CID 107811877
3-[[4-(2-hydroxy-6-methylanilino)pyrimidin-2-yl]amino]benzamide
CID 25138020
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
CID 25138016
[3-chloro-4-(3-chlorophenoxy)phenyl]thiourea
CID 169357493
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The IUPAC name of 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride (CID 44532669) is 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride is Cl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)n2)c1.
What is the InChIKey of 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The InChIKey is PUTVKBXVYTZRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2.ClH/c24-15-4-2-6-18(12-15)32-20-8-7-17(13-19(20)25)28-21-9-10-27-23(30-21)29-16-5-1-3-14(11-16)22(26)31;/h1-13H,(H2,26,31)(H2,27,28,29,30);1H.
What are the key properties of 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride has a molecular weight of 502.79 g/mol, XLogP of 6.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44532669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).