1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea

C27H36N4O3 — CID 42717545

IUPAC1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1CCOC)N(CCC(C)C)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H36N4O3/c1-6-24(25-29-23-13-8-7-12-22(23)26(32)31(25)16-17-34-5)30(15-14-19(2)3)27(33)28-21-11-9-10-20(4)18-21/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,33)
InChIKeyAHJXFZMOVHSRPB-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.38
Rot. Bonds10

About 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea

1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea (PubChem CID 42717545) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
PubChem CID42717545
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
SMILESCCC(c1nc2ccccc2c(=O)n1CCOC)N(CCC(C)C)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C27H36N4O3/c1-6-24(25-29-23-13-8-7-12-22(23)26(32)31(25)16-17-34-5)30(15-14-19(2)3)27(33)28-21-11-9-10-20(4)18-21/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,33)
InChIKeyAHJXFZMOVHSRPB-UHFFFAOYSA-N
XLogP5.38
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(2-methylphenyl)urea
CID 42717550
1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
CID 42720303
3-(3,4-dichlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
CID 42717800
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 7296975
1-(2-methoxyethyl)-3-(3-methoxyphenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712962
1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
CID 42721295
3-(3-bromophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42717799
1-butyl-3-(3-methylphenyl)-1-[(1R)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 7301354
1-butyl-3-(3-chlorophenyl)-1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42713184
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-methylpropyl)-2-phenylacetamide
CID 42713459
4-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42714334
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea
CID 5222429

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea (CID 42717545) is 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea is CCC(c1nc2ccccc2c(=O)n1CCOC)N(CCC(C)C)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
The InChIKey is AHJXFZMOVHSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-6-24(25-29-23-13-8-7-12-22(23)26(32)31(25)16-17-34-5)30(15-14-19(2)3)27(33)28-21-11-9-10-20(4)18-21/h7-13,18-19,24H,6,14-17H2,1-5H3,(H,28,33).
What are the key properties of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea has a molecular weight of 464.61 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 42717545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).