ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate

C20H19ClN4O2 — CID 112865962

IUPACethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(C)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C20H19ClN4O2/c1-3-27-20(26)14-5-8-15(9-6-14)24-18-11-19(23-12-22-18)25-16-7-4-13(2)17(21)10-16/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyUFPNVCFVDPLDDT-UHFFFAOYSA-N
MW382.85 g/mol
LogP5.10
Rot. Bonds6

About ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112865962) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112865962
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Nameethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Nc3ccc(C)c(Cl)c3)ncn2)cc1
InChIInChI=1S/C20H19ClN4O2/c1-3-27-20(26)14-5-8-15(9-6-14)24-18-11-19(23-12-22-18)25-16-7-4-13(2)17(21)10-16/h4-12H,3H2,1-2H3,(H2,22,23,24,25)
InChIKeyUFPNVCFVDPLDDT-UHFFFAOYSA-N
XLogP5.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.85
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoate
CID 122281743
ethyl 4-[[6-(2-hydroxyethylamino)pyrimidin-4-yl]amino]benzoate
CID 53259305
ethyl 4-[[6-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866544
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089
ethyl 4-[[6-(diethylamino)pyrimidin-4-yl]amino]benzoate
CID 112863541
ethyl 4-[(6-anilinopyrimidine-4-carbonyl)amino]benzoate
CID 109355772
ethyl 4-[(5-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82061056
ethyl 4-[[6-(2-methoxyethylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109343078
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
ethyl 4-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112860689
ethyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860310
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate (CID 112865962) is ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2cc(Nc3ccc(C)c(Cl)c3)ncn2)cc1.
What is the InChIKey of ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is UFPNVCFVDPLDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-3-27-20(26)14-5-8-15(9-6-14)24-18-11-19(23-12-22-18)25-16-7-4-13(2)17(21)10-16/h4-12H,3H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112865962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).