3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea

C27H36N4O2 — CID 42720657

IUPAC3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
SMILESCc1ccc(C)c(-n2c(C(C)N(CC(C)C)C(=O)NC(C)(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H36N4O2/c1-17(2)16-30(26(33)29-27(6,7)8)20(5)24-28-22-12-10-9-11-21(22)25(32)31(24)23-15-18(3)13-14-19(23)4/h9-15,17,20H,16H2,1-8H3,(H,29,33)
InChIKeyRBTXQBVESQAVJO-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.53
Rot. Bonds5

About 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea

3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea (PubChem CID 42720657) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
PubChem CID42720657
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
SMILESCc1ccc(C)c(-n2c(C(C)N(CC(C)C)C(=O)NC(C)(C)C)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H36N4O2/c1-17(2)16-30(26(33)29-27(6,7)8)20(5)24-28-22-12-10-9-11-21(22)25(32)31(24)23-15-18(3)13-14-19(23)4/h9-15,17,20H,16H2,1-8H3,(H,29,33)
InChIKeyRBTXQBVESQAVJO-UHFFFAOYSA-N
XLogP5.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)hexanamide
CID 42720645
N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N,2,2-trimethylpropanamide
CID 42720205
4-tert-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-ethylbenzamide
CID 42720563
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 4008835
N-[(1R)-1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 7236971
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-1-(2-phenylethyl)urea
CID 42720705
3-tert-butyl-1-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42718042
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)-1-propylurea
CID 3540139
2-chloro-N-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-methylpropyl)acetamide
CID 42718336
N-butyl-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]butanamide
CID 42720622
3-(2-methylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea
CID 42718299
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-ethyl-3-(2-methoxyphenyl)urea
CID 42720578

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea?
The IUPAC name of 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea (CID 42720657) is 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea?
The canonical SMILES for 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea is Cc1ccc(C)c(-n2c(C(C)N(CC(C)C)C(=O)NC(C)(C)C)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea?
The InChIKey is RBTXQBVESQAVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-17(2)16-30(26(33)29-27(6,7)8)20(5)24-28-22-12-10-9-11-21(22)25(32)31(24)23-15-18(3)13-14-19(23)4/h9-15,17,20H,16H2,1-8H3,(H,29,33).
What are the key properties of 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea?
3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea has a molecular weight of 448.61 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42720657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).