3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea

C24H28N4O3 — CID 135429188

IUPAC3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
SMILESCOc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h5-6,9-14,18H,2-4,7-8,15-16H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyZEWWEXSITQZDAN-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.98
Rot. Bonds6

About 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea

3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea (PubChem CID 135429188) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
PubChem CID135429188
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
SMILESCOc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C24H28N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h5-6,9-14,18H,2-4,7-8,15-16H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyZEWWEXSITQZDAN-UHFFFAOYSA-N
XLogP3.98
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
The IUPAC name of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea (CID 135429188) is 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea.
What is the SMILES notation for 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
The canonical SMILES for 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea is COc1ccc(CN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
The InChIKey is ZEWWEXSITQZDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-31-19-13-11-17(12-14-19)15-28(24(30)25-18-7-3-2-4-8-18)16-22-26-21-10-6-5-9-20(21)23(29)27-22/h5-6,9-14,18H,2-4,7-8,15-16H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea?
3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea has a molecular weight of 420.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(4-methoxyphenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea is sourced from PubChem (CID 135429188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).