1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea

C29H27N5O3 — CID 89248132

IUPAC1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(O)ccc3CNC(=O)Nc3cccc4ccccc34)c2)N=C1N
InChIInChI=1S/C29H27N5O3/c1-29(26(36)34(2)27(30)33-29)21-10-5-9-19(15-21)24-16-22(35)14-13-20(24)17-31-28(37)32-25-12-6-8-18-7-3-4-11-23(18)25/h3-16,35H,17H2,1-2H3,(H2,30,33)(H2,31,32,37)
InChIKeyHXSIBWCBLMKXER-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.54
Rot. Bonds5

About 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea

1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea (PubChem CID 89248132) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea
PubChem CID89248132
Molecular FormulaC29H27N5O3
Molecular Weight493.57 g/mol
Exact Mass493.21
IUPAC Name1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(O)ccc3CNC(=O)Nc3cccc4ccccc34)c2)N=C1N
InChIInChI=1S/C29H27N5O3/c1-29(26(36)34(2)27(30)33-29)21-10-5-9-19(15-21)24-16-22(35)14-13-20(24)17-31-28(37)32-25-12-6-8-18-7-3-4-11-23(18)25/h3-16,35H,17H2,1-2H3,(H2,30,33)(H2,31,32,37)
InChIKeyHXSIBWCBLMKXER-UHFFFAOYSA-N
XLogP4.54
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea (CID 89248132) is 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea is CN1C(=O)C(C)(c2cccc(-c3cc(O)ccc3CNC(=O)Nc3cccc4ccccc34)c2)N=C1N.
What is the InChIKey of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea?
The InChIKey is HXSIBWCBLMKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3/c1-29(26(36)34(2)27(30)33-29)21-10-5-9-19(15-21)24-16-22(35)14-13-20(24)17-31-28(37)32-25-12-6-8-18-7-3-4-11-23(18)25/h3-16,35H,17H2,1-2H3,(H2,30,33)(H2,31,32,37).
What are the key properties of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea?
1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea has a molecular weight of 493.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-hydroxyphenyl]methyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 89248132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).