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

C20H18N4O3 — CID 112866670

IUPACmethyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O3/c1-13(25)14-3-7-16(8-4-14)23-18-11-19(22-12-21-18)24-17-9-5-15(6-10-17)20(26)27-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyICZGKXNIJQKEIN-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.95
Rot. Bonds6

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

methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112866670) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112866670
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)cc1
InChIInChI=1S/C20H18N4O3/c1-13(25)14-3-7-16(8-4-14)23-18-11-19(22-12-21-18)24-17-9-5-15(6-10-17)20(26)27-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyICZGKXNIJQKEIN-UHFFFAOYSA-N
XLogP3.95
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857
methyl 4-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865516
methyl 4-[[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860293
methyl 4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860028
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
methyl 4-[[6-(dipropylamino)pyrimidin-4-yl]amino]benzoate
CID 112864531

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate (CID 112866670) is methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3ccc(C(C)=O)cc3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is ICZGKXNIJQKEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13(25)14-3-7-16(8-4-14)23-18-11-19(22-12-21-18)24-17-9-5-15(6-10-17)20(26)27-2/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112866670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).