2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid

C18H15ClN4O2 — CID 70702139

IUPAC2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C18H15ClN4O2/c19-14-3-1-2-4-15(14)22-16-9-10-20-18(23-16)21-13-7-5-12(6-8-13)11-17(24)25/h1-10H,11H2,(H,24,25)(H2,20,21,22,23)
InChIKeyNJBQKKJYWPPLNC-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid

2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid (PubChem CID 70702139) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid
PubChem CID70702139
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C18H15ClN4O2/c19-14-3-1-2-4-15(14)22-16-9-10-20-18(23-16)21-13-7-5-12(6-8-13)11-17(24)25/h1-10H,11H2,(H,24,25)(H2,20,21,22,23)
InChIKeyNJBQKKJYWPPLNC-UHFFFAOYSA-N
XLogP4.24
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid (CID 70702139) is 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The InChIKey is NJBQKKJYWPPLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c19-14-3-1-2-4-15(14)22-16-9-10-20-18(23-16)21-13-7-5-12(6-8-13)11-17(24)25/h1-10H,11H2,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid?
2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid has a molecular weight of 354.80 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 70702139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).