3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride

C23H17Cl4N5O2 — CID 44532671

IUPAC3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4c(Cl)cccc4Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C23H16Cl3N5O2.ClH/c24-16-5-2-6-17(25)21(16)33-19-8-7-15(12-18(19)26)29-20-9-10-28-23(31-20)30-14-4-1-3-13(11-14)22(27)32;/h1-12H,(H2,27,32)(H2,28,29,30,31);1H
InChIKeyQNADDKVRJUKZGX-UHFFFAOYSA-N
MW537.23 g/mol
LogP7.24
Rot. Bonds7

About 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride

3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride (PubChem CID 44532671) has the molecular formula C23H17Cl4N5O2 and a molecular weight of 537.23 g/mol. Its IUPAC name is 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
PubChem CID44532671
Molecular FormulaC23H17Cl4N5O2
Molecular Weight537.23 g/mol
Exact Mass535.01
IUPAC Name3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
SMILESCl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4c(Cl)cccc4Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C23H16Cl3N5O2.ClH/c24-16-5-2-6-17(25)21(16)33-19-8-7-15(12-18(19)26)29-20-9-10-28-23(31-20)30-14-4-1-3-13(11-14)22(27)32;/h1-12H,(H2,27,32)(H2,28,29,30,31);1H
InChIKeyQNADDKVRJUKZGX-UHFFFAOYSA-N
XLogP7.24
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.23
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The IUPAC name of 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride (CID 44532671) is 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride.
What is the SMILES notation for 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The canonical SMILES for 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride is Cl.NC(=O)c1cccc(Nc2nccc(Nc3ccc(Oc4c(Cl)cccc4Cl)c(Cl)c3)n2)c1.
What is the InChIKey of 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
The InChIKey is QNADDKVRJUKZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N5O2.ClH/c24-16-5-2-6-17(25)21(16)33-19-8-7-15(12-18(19)26)29-20-9-10-28-23(31-20)30-14-4-1-3-13(11-14)22(27)32;/h1-12H,(H2,27,32)(H2,28,29,30,31);1H.
What are the key properties of 3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride?
3-[[4-[3-chloro-4-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride has a molecular weight of 537.23 g/mol, XLogP of 7.24, 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-(2,6-dichlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride is sourced from PubChem (CID 44532671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).