methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate

C18H14Cl2N4O2 — CID 112905974

IUPACmethyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C18H14Cl2N4O2/c1-26-17(25)11-5-7-12(8-6-11)22-15-9-10-21-18(24-15)23-14-4-2-3-13(19)16(14)20/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyBIJXPNNEBVZWEA-UHFFFAOYSA-N
MW389.24 g/mol
LogP5.06
Rot. Bonds5

About methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112905974) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112905974
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Namemethyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(Nc3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C18H14Cl2N4O2/c1-26-17(25)11-5-7-12(8-6-11)22-15-9-10-21-18(24-15)23-14-4-2-3-13(19)16(14)20/h2-10H,1H3,(H2,21,22,23,24)
InChIKeyBIJXPNNEBVZWEA-UHFFFAOYSA-N
XLogP5.06
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 4-[[2-(2-tert-butylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903365
methyl 4-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968762
methyl 3-[[2-(3-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112903901
2-N-(2,3-dichlorophenyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112906065
4-[[2-(2-chloro-5-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193859
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
4-N-(2,3-dichlorophenyl)-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905254
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate (CID 112905974) is methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(Nc3cccc(Cl)c3Cl)n2)cc1.
What is the InChIKey of methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is BIJXPNNEBVZWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c1-26-17(25)11-5-7-12(8-6-11)22-15-9-10-21-18(24-15)23-14-4-2-3-13(19)16(14)20/h2-10H,1H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 389.24 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112905974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).