methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate

C18H15ClN4O2 — CID 112865845

IUPACmethyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C18H15ClN4O2/c1-25-18(24)12-3-2-4-15(9-12)23-17-10-16(20-11-21-17)22-14-7-5-13(19)6-8-14/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyYDAUWFCAHRMMEV-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.40
Rot. Bonds5

About methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate

methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112865845) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112865845
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Namemethyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C18H15ClN4O2/c1-25-18(24)12-3-2-4-15(9-12)23-17-10-16(20-11-21-17)22-14-7-5-13(19)6-8-14/h2-11H,1H3,(H2,20,21,22,23)
InChIKeyYDAUWFCAHRMMEV-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 3-[[6-(4-chloroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109358245
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
N-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865842
methyl 3-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929863
methyl 3-[[6-(phenylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109355850
methyl 3-[[6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865178
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
methyl 3-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855586
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate (CID 112865845) is methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is YDAUWFCAHRMMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-25-18(24)12-3-2-4-15(9-12)23-17-10-16(20-11-21-17)22-14-7-5-13(19)6-8-14/h2-11H,1H3,(H2,20,21,22,23).
What are the key properties of methyl 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[6-(4-chloroanilino)pyrimidin-4-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 3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112865845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).