2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C18H14Cl2N4O2 — CID 113194958

IUPAC2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2cc(Cl)cc(Cl)c2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H14Cl2N4O2/c1-10-21-16(23-13-7-11(19)6-12(20)8-13)9-17(22-10)24-15-5-3-2-4-14(15)18(25)26/h2-9H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyDIRBQTHLLJPZEK-UHFFFAOYSA-N
MW389.24 g/mol
LogP5.28
Rot. Bonds5

About 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194958) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194958
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(Nc2cc(Cl)cc(Cl)c2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C18H14Cl2N4O2/c1-10-21-16(23-13-7-11(19)6-12(20)8-13)9-17(22-10)24-15-5-3-2-4-14(15)18(25)26/h2-9H,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyDIRBQTHLLJPZEK-UHFFFAOYSA-N
XLogP5.28
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903
2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194960
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194883
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194821
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
6-(3,5-dichloroanilino)-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 112848621
4-N-(2-chlorophenyl)-6-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877931
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194958) is 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(Nc2cc(Cl)cc(Cl)c2)cc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is DIRBQTHLLJPZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c1-10-21-16(23-13-7-11(19)6-12(20)8-13)9-17(22-10)24-15-5-3-2-4-14(15)18(25)26/h2-9H,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 389.24 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).