methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate

C18H15ClN4O2 — CID 112903774

IUPACmethyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN4O2/c1-25-17(24)14-4-2-3-5-15(14)22-18-20-11-10-16(23-18)21-13-8-6-12(19)7-9-13/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyUCNRIJPVBBDUSV-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.40
Rot. Bonds5

About methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate

methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112903774) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
PubChem CID112903774
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Namemethyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nccc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN4O2/c1-25-17(24)14-4-2-3-5-15(14)22-18-20-11-10-16(23-18)21-13-8-6-12(19)7-9-13/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyUCNRIJPVBBDUSV-UHFFFAOYSA-N
XLogP4.40
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.40
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 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194
methyl 2-[[2-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112904407
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate (CID 112903774) is methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nccc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is UCNRIJPVBBDUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-25-17(24)14-4-2-3-5-15(14)22-18-20-11-10-16(23-18)21-13-8-6-12(19)7-9-13/h2-11H,1H3,(H2,20,21,22,23).
What are the key properties of methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 354.80 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112903774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).