2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid

C18H14ClN3O2 — CID 56968471

IUPAC2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1
InChIInChI=1S/C18H14ClN3O2/c1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h2-10,22H,1H3,(H,23,24)
InChIKeyBKRVHZFLZSOTCI-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.55
Rot. Bonds4

About 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid

2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid (PubChem CID 56968471) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid
PubChem CID56968471
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1
InChIInChI=1S/C18H14ClN3O2/c1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h2-10,22H,1H3,(H,23,24)
InChIKeyBKRVHZFLZSOTCI-UHFFFAOYSA-N
XLogP4.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid (CID 56968471) is 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid is Cc1ccc(Nc2cnc(-c3ccccc3Cl)nc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid?
The InChIKey is BKRVHZFLZSOTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-11-6-7-16(14(8-11)18(23)24)22-12-9-20-17(21-10-12)13-4-2-3-5-15(13)19/h2-10,22H,1H3,(H,23,24).
What are the key properties of 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid?
2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid has a molecular weight of 339.78 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 56968471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).