2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid

C17H12Cl2N4O2 — CID 149069964

IUPAC2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid
SMILESNc1ncc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)cn1
InChIInChI=1S/C17H12Cl2N4O2/c18-12-5-9(10-7-21-17(20)22-8-10)6-13(19)15(12)23-14-4-2-1-3-11(14)16(24)25/h1-8,23H,(H,24,25)(H2,20,21,22)
InChIKeyQNPBTEVBOLFMIU-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.47
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid

2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid (PubChem CID 149069964) has the molecular formula C17H12Cl2N4O2 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid
PubChem CID149069964
Molecular FormulaC17H12Cl2N4O2
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid
SMILESNc1ncc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)cn1
InChIInChI=1S/C17H12Cl2N4O2/c18-12-5-9(10-7-21-17(20)22-8-10)6-13(19)15(12)23-14-4-2-1-3-11(14)16(24)25/h1-8,23H,(H,24,25)(H2,20,21,22)
InChIKeyQNPBTEVBOLFMIU-UHFFFAOYSA-N
XLogP4.47
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid (CID 149069964) is 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid is Nc1ncc(-c2cc(Cl)c(Nc3ccccc3C(=O)O)c(Cl)c2)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid?
The InChIKey is QNPBTEVBOLFMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2/c18-12-5-9(10-7-21-17(20)22-8-10)6-13(19)15(12)23-14-4-2-1-3-11(14)16(24)25/h1-8,23H,(H,24,25)(H2,20,21,22).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid?
2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid has a molecular weight of 375.22 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-2,6-dichloroanilino]benzoic acid is sourced from PubChem (CID 149069964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).