1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea

C24H28N6O2 — CID 45484151

IUPAC1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea
SMILESCC(C)CC1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O
InChIInChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32)
InChIKeyCTKHUQYUPSHMQE-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.34
Rot. Bonds7

About 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea

1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea (PubChem CID 45484151) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea
PubChem CID45484151
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea
SMILESCC(C)CC1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O
InChIInChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32)
InChIKeyCTKHUQYUPSHMQE-UHFFFAOYSA-N
XLogP3.34
TPSA123.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea (CID 45484151) is 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea is CC(C)CC1(C)N=C(N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O.
What is the InChIKey of 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea?
The InChIKey is CTKHUQYUPSHMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16(2)12-24(3)21(31)30(22(26)29-24)15-19-6-4-18(5-7-19)14-27-23(32)28-20-10-8-17(13-25)9-11-20/h4-11,16H,12,14-15H2,1-3H3,(H2,26,29)(H2,27,28,32).
What are the key properties of 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea?
1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea has a molecular weight of 432.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 45484151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).