2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid

C28H24N6O5 — CID 18916827

IUPAC2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
SMILESCN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3C(=O)O)nc(NCc3ccccc3)c2N)c1
InChIInChI=1S/C28H24N6O5/c1-34(2)26(35)19-9-6-10-20(14-19)38-25-23(30)24(31-16-17-7-4-3-5-8-17)32-28(33-25)39-22-13-18(15-29)11-12-21(22)27(36)37/h3-14H,16,30H2,1-2H3,(H,36,37)(H,31,32,33)
InChIKeyNOHIPPRNQLXCJJ-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.53
Rot. Bonds9

About 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid

2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid (PubChem CID 18916827) has the molecular formula C28H24N6O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid.

Molecular Properties

Compound Name2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
PubChem CID18916827
Molecular FormulaC28H24N6O5
Molecular Weight524.54 g/mol
Exact Mass524.18
IUPAC Name2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
SMILESCN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3C(=O)O)nc(NCc3ccccc3)c2N)c1
InChIInChI=1S/C28H24N6O5/c1-34(2)26(35)19-9-6-10-20(14-19)38-25-23(30)24(31-16-17-7-4-3-5-8-17)32-28(33-25)39-22-13-18(15-29)11-12-21(22)27(36)37/h3-14H,16,30H2,1-2H3,(H,36,37)(H,31,32,33)
InChIKeyNOHIPPRNQLXCJJ-UHFFFAOYSA-N
XLogP4.53
TPSA163.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate
CID 18916877
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
CID 18916785
3-[4-amino-6-(5-cyano-2-nitrophenoxy)-5-nitropyrimidin-2-yl]oxy-N,N-dimethylbenzamide
CID 22102534
3-[[2-(2-tert-butyl-5-cyanophenoxy)-8-ethyl-7H-purin-6-yl]oxy]-N,N-dimethylbenzamide
CID 142643047
3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916657
ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
CID 18916899
[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
CID 18916737
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid
CID 23441780
4-carbamimidoyl-2-[[6-[3-(dimethylcarbamoyl)phenoxy]-8-methyl-7H-purin-2-yl]oxy]benzoic acid
CID 18916742

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid?
The IUPAC name of 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid (CID 18916827) is 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid.
What is the SMILES notation for 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid?
The canonical SMILES for 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid is CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C#N)ccc3C(=O)O)nc(NCc3ccccc3)c2N)c1.
What is the InChIKey of 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid?
The InChIKey is NOHIPPRNQLXCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O5/c1-34(2)26(35)19-9-6-10-20(14-19)38-25-23(30)24(31-16-17-7-4-3-5-8-17)32-28(33-25)39-22-13-18(15-29)11-12-21(22)27(36)37/h3-14H,16,30H2,1-2H3,(H,36,37)(H,31,32,33).
What are the key properties of 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid?
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid has a molecular weight of 524.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid is sourced from PubChem (CID 18916827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).