[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea

C31H23N7O6 — CID 18916737

IUPAC[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
SMILESN#Cc1cc(Oc2ccccc2)cc(Oc2nc(Oc3cccc(NC(N)=O)c3)nc(NCc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C31H23N7O6/c32-18-21-14-25(42-23-11-5-2-6-12-23)17-26(15-21)43-29-27(38(40)41)28(34-19-20-8-3-1-4-9-20)36-31(37-29)44-24-13-7-10-22(16-24)35-30(33)39/h1-17H,19H2,(H3,33,35,39)(H,34,36,37)
InChIKeyICJIYRRKMVYXPA-UHFFFAOYSA-N
MW589.57 g/mol
LogP6.74
Rot. Bonds11

About [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea

[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea (PubChem CID 18916737) has the molecular formula C31H23N7O6 and a molecular weight of 589.57 g/mol. Its IUPAC name is [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea.

Molecular Properties

Compound Name[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
PubChem CID18916737
Molecular FormulaC31H23N7O6
Molecular Weight589.57 g/mol
Exact Mass589.17
IUPAC Name[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
SMILESN#Cc1cc(Oc2ccccc2)cc(Oc2nc(Oc3cccc(NC(N)=O)c3)nc(NCc3ccccc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C31H23N7O6/c32-18-21-14-25(42-23-11-5-2-6-12-23)17-26(15-21)43-29-27(38(40)41)28(34-19-20-8-3-1-4-9-20)36-31(37-29)44-24-13-7-10-22(16-24)35-30(33)39/h1-17H,19H2,(H3,33,35,39)(H,34,36,37)
InChIKeyICJIYRRKMVYXPA-UHFFFAOYSA-N
XLogP6.74
TPSA187.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
ethyl 4-[4-(benzylamino)-6-(5-cyano-2-methylphenoxy)-5-nitropyrimidin-2-yl]oxybenzoate
CID 18916899
[3-[[4-(3-cyano-5-phenoxyphenoxy)-5H-pyrimido[4,5-b][1,4]oxazin-2-yl]oxy]phenyl]urea
CID 141042225
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975
3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916657
ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102529
tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
CID 18916785
2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine
CID 18916859
ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
CID 22102889
tert-butyl 3-[5-amino-4-(3-amino-4-cyanophenoxy)-6-(benzylamino)pyrimidin-2-yl]oxybenzoate
CID 18916877
2-[5-amino-4-(benzylamino)-6-[3-(dimethylcarbamoyl)phenoxy]pyrimidin-2-yl]oxy-4-cyanobenzoic acid
CID 18916827
2-[[6-[5-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-[3-(diaminomethylideneamino)phenoxy]-5-nitropyrimidin-4-yl]amino]-3-hydroxypropanoic acid
CID 22102680

Frequently Asked Questions

What is the IUPAC name of [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea?
The IUPAC name of [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea (CID 18916737) is [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea.
What is the SMILES notation for [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea?
The canonical SMILES for [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea is N#Cc1cc(Oc2ccccc2)cc(Oc2nc(Oc3cccc(NC(N)=O)c3)nc(NCc3ccccc3)c2[N+](=O)[O-])c1.
What is the InChIKey of [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea?
The InChIKey is ICJIYRRKMVYXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N7O6/c32-18-21-14-25(42-23-11-5-2-6-12-23)17-26(15-21)43-29-27(38(40)41)28(34-19-20-8-3-1-4-9-20)36-31(37-29)44-24-13-7-10-22(16-24)35-30(33)39/h1-17H,19H2,(H3,33,35,39)(H,34,36,37).
What are the key properties of [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea?
[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea has a molecular weight of 589.57 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea is sourced from PubChem (CID 18916737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).