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

C20H18N4O3 — CID 112905697

IUPACmethyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-13(25)14-7-9-15(10-8-14)22-20-21-12-11-18(24-20)23-17-6-4-3-5-16(17)19(26)27-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyJVANVYQOUWEPFV-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.95
Rot. Bonds6

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

methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112905697) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
PubChem CID112905697
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C20H18N4O3/c1-13(25)14-7-9-15(10-8-14)22-20-21-12-11-18(24-20)23-17-6-4-3-5-16(17)19(26)27-2/h3-12H,1-2H3,(H2,21,22,23,24)
InChIKeyJVANVYQOUWEPFV-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 2-[[4-(4-methoxycarbonylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905874
methyl 2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112903541
4-[[2-(2-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193856
methyl 2-[[4-(3-acetylanilino)pyrimidin-2-yl]amino]benzoate
CID 112905594
methyl 2-[[4-(4-chloroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903774
methyl 2-[[2-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112905761
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
methyl 2-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905194
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
methyl 2-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzoate
CID 112905463
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate (CID 112905697) is methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is JVANVYQOUWEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13(25)14-7-9-15(10-8-14)22-20-21-12-11-18(24-20)23-17-6-4-3-5-16(17)19(26)27-2/h3-12H,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate?
methyl 2-[[2-(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 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112905697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).