1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea

C28H28ClFN4O2 — CID 42721167

IUPAC1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H28ClFN4O2/c1-5-24(33(6-2)28(36)32-25-17(3)10-9-11-18(25)4)26-31-23-13-8-7-12-20(23)27(35)34(26)19-14-15-22(30)21(29)16-19/h7-16,24H,5-6H2,1-4H3,(H,32,36)
InChIKeyGBTROBTXTKDDNF-UHFFFAOYSA-N
MW507.01 g/mol
LogP6.80
Rot. Bonds6

About 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea

1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea (PubChem CID 42721167) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea.

Molecular Properties

Compound Name1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea
PubChem CID42721167
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C28H28ClFN4O2/c1-5-24(33(6-2)28(36)32-25-17(3)10-9-11-18(25)4)26-31-23-13-8-7-12-20(23)27(35)34(26)19-14-15-22(30)21(29)16-19/h7-16,24H,5-6H2,1-4H3,(H,32,36)
InChIKeyGBTROBTXTKDDNF-UHFFFAOYSA-N
XLogP6.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea with MolForge

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Related Compounds

2-chloro-N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylacetamide
CID 42721138
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42715795
1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
CID 42721265
1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)-1-ethylurea
CID 42715791
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(2-methylphenyl)urea
CID 4301001
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-4-methoxybenzamide
CID 42721144
1-butyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,4-difluorophenyl)urea
CID 42721213
3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
CID 42718682
3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
CID 42657652
3-benzyl-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
CID 3607239
1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethyl-3-(4-methylphenyl)urea
CID 5031532
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-propylheptanamide
CID 42721196

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea?
The IUPAC name of 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea (CID 42721167) is 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea.
What is the SMILES notation for 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea?
The canonical SMILES for 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CC)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea?
The InChIKey is GBTROBTXTKDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-5-24(33(6-2)28(36)32-25-17(3)10-9-11-18(25)4)26-31-23-13-8-7-12-20(23)27(35)34(26)19-14-15-22(30)21(29)16-19/h7-16,24H,5-6H2,1-4H3,(H,32,36).
What are the key properties of 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea?
1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea has a molecular weight of 507.01 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-ethylurea is sourced from PubChem (CID 42721167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).