2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide

C21H22ClFN4O2 — CID 135809212

IUPAC2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESCCCCN(CC(=O)Nc1ccc(F)cc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H22ClFN4O2/c1-2-3-10-27(13-20(28)25-18-9-8-14(23)11-16(18)22)12-19-24-17-7-5-4-6-15(17)21(29)26-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,25,28)(H,24,26,29)
InChIKeyRUSSCUMSSZZKNM-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.96
Rot. Bonds8

About 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide

2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 135809212) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide
PubChem CID135809212
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESCCCCN(CC(=O)Nc1ccc(F)cc1Cl)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H22ClFN4O2/c1-2-3-10-27(13-20(28)25-18-9-8-14(23)11-16(18)22)12-19-24-17-7-5-4-6-15(17)21(29)26-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,25,28)(H,24,26,29)
InChIKeyRUSSCUMSSZZKNM-UHFFFAOYSA-N
XLogP3.96
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dichlorophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808404
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-3-pyridinyl)acetamide
CID 135729541
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-naphthalen-2-ylacetamide
CID 135892988
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 135809178
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-fluorophenyl)acetamide
CID 135808434
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135516424
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(ethylcarbamoyl)acetamide
CID 135809146
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(3-cyanophenyl)acetamide
CID 135809216
N-(3-chloro-4-methylphenyl)-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135809360
N-[[(2S)-butan-2-yl]carbamoyl]-2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135809160
N-butyl-2,4-difluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135569960
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789226

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide (CID 135809212) is 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide is CCCCN(CC(=O)Nc1ccc(F)cc1Cl)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is RUSSCUMSSZZKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-2-3-10-27(13-20(28)25-18-9-8-14(23)11-16(18)22)12-19-24-17-7-5-4-6-15(17)21(29)26-19/h4-9,11H,2-3,10,12-13H2,1H3,(H,25,28)(H,24,26,29).
What are the key properties of 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide?
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 416.88 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 135809212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).