1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H21F3N4O3 — CID 3971646

IUPAC1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOCCn1c(C(C)NC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F3N4O3/c1-13(25-20(30)27-17-10-6-4-8-15(17)21(22,23)24)18-26-16-9-5-3-7-14(16)19(29)28(18)11-12-31-2/h3-10,13H,11-12H2,1-2H3,(H2,25,27,30)
InChIKeyPKYKVFHQNRWTIA-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.94
Rot. Bonds6

About 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 3971646) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID3971646
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOCCn1c(C(C)NC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H21F3N4O3/c1-13(25-20(30)27-17-10-6-4-8-15(17)21(22,23)24)18-26-16-9-5-3-7-14(16)19(29)28(18)11-12-31-2/h3-10,13H,11-12H2,1-2H3,(H2,25,27,30)
InChIKeyPKYKVFHQNRWTIA-UHFFFAOYSA-N
XLogP3.94
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 4032310
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methylphenyl)urea
CID 7217124
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
CID 7261145
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 7296975
N-[(1R)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 7237096
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165
N-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 7347422
methyl 4-[2-[1-[3-methylbutyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]-4-oxoquinazolin-3-yl]butanoate
CID 42657788
1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 4002237
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-naphthalen-1-ylurea
CID 42713839
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 5176976

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 3971646) is 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is COCCn1c(C(C)NC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is PKYKVFHQNRWTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-13(25-20(30)27-17-10-6-4-8-15(17)21(22,23)24)18-26-16-9-5-3-7-14(16)19(29)28(18)11-12-31-2/h3-10,13H,11-12H2,1-2H3,(H2,25,27,30).
What are the key properties of 1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 434.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 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]ethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3971646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).