N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide

C21H21ClFN3O3 — CID 42811763

IUPACN-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide
SMILESCCC(C)NC(=O)C(C)n1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C21H21ClFN3O3/c1-4-12(2)24-19(27)13(3)25-18-8-6-5-7-15(18)20(28)26(21(25)29)14-9-10-17(23)16(22)11-14/h5-13H,4H2,1-3H3,(H,24,27)
InChIKeyURJVERDWJJIUOO-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.42
Rot. Bonds5

About N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide

N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide (PubChem CID 42811763) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide
PubChem CID42811763
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide
SMILESCCC(C)NC(=O)C(C)n1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C21H21ClFN3O3/c1-4-12(2)24-19(27)13(3)25-18-8-6-5-7-15(18)20(28)26(21(25)29)14-9-10-17(23)16(22)11-14/h5-13H,4H2,1-3H3,(H,24,27)
InChIKeyURJVERDWJJIUOO-UHFFFAOYSA-N
XLogP3.42
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide
CID 93304312
2-[3-(3-chloro-4-fluorophenyl)-6-methyl-2,4-dioxoquinazolin-1-yl]-N-propylpropanamide
CID 71959526
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
(2S)-N-[(2R)-butan-2-yl]-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]butanamide
CID 93302210
(2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 93142963
3-(3-chloro-4-methylphenyl)-1-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)quinazoline-2,4-dione
CID 46135438
2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
CID 42811751
2-(3-benzyl-6-methyl-2,4-dioxoquinazolin-1-yl)-N-butan-2-ylpropanamide
CID 71956412
(2S)-2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)propanamide
CID 93302190
2-[3-(2-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-cyclopropylpropanamide
CID 42811778
(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
CID 93302133
(2R)-2-[3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]propanoic acid
CID 93142932

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide?
The IUPAC name of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide (CID 42811763) is N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide?
The canonical SMILES for N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide is CCC(C)NC(=O)C(C)n1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2ccccc21.
What is the InChIKey of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide?
The InChIKey is URJVERDWJJIUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-4-12(2)24-19(27)13(3)25-18-8-6-5-7-15(18)20(28)26(21(25)29)14-9-10-17(23)16(22)11-14/h5-13H,4H2,1-3H3,(H,24,27).
What are the key properties of N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide?
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide has a molecular weight of 417.87 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide is sourced from PubChem (CID 42811763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).