4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid

C18H13ClF3N5O2 — CID 22541316

IUPAC4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H13ClF3N5O2/c19-12-6-3-10(18(20,21)22)7-13(12)27-16-14(23)15(24-8-25-16)26-11-4-1-9(2-5-11)17(28)29/h1-8H,23H2,(H,28,29)(H2,24,25,26,27)
InChIKeyYUEOBLXWBOXTAC-UHFFFAOYSA-N
MW423.78 g/mol
LogP4.92
Rot. Bonds5

About 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid

4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 22541316) has the molecular formula C18H13ClF3N5O2 and a molecular weight of 423.78 g/mol. Its IUPAC name is 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID22541316
Molecular FormulaC18H13ClF3N5O2
Molecular Weight423.78 g/mol
Exact Mass423.07
IUPAC Name4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESNc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H13ClF3N5O2/c19-12-6-3-10(18(20,21)22)7-13(12)27-16-14(23)15(24-8-25-16)26-11-4-1-9(2-5-11)17(28)29/h1-8H,23H2,(H,28,29)(H2,24,25,26,27)
InChIKeyYUEOBLXWBOXTAC-UHFFFAOYSA-N
XLogP4.92
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541226
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
N'-[5-amino-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19151006
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-phenoxypyrimidine-4,5-diamine
CID 22541271
4-N-butan-2-yl-6-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541308
4-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]benzoic acid
CID 19153865
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methylbutyl)pyrimidine-4,5,6-triamine
CID 22541281
methyl 4-[[5-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]benzoate
CID 19149489
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22541164
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(2,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 19146769

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid (CID 22541316) is 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid is Nc1c(Nc2ccc(C(=O)O)cc2)ncnc1Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YUEOBLXWBOXTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O2/c19-12-6-3-10(18(20,21)22)7-13(12)27-16-14(23)15(24-8-25-16)26-11-4-1-9(2-5-11)17(28)29/h1-8H,23H2,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 423.78 g/mol, XLogP of 4.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 22541316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).