N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide

C21H22ClN3O5 — CID 4909904

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
SMILESCOc1cc(OC)c(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C21H22ClN3O5/c1-11(2)18(25-20(27)12-7-5-6-8-14(12)24-21(25)28)19(26)23-15-9-13(22)16(29-3)10-17(15)30-4/h5-11,18H,1-4H3,(H,23,26)(H,24,28)
InChIKeySVYFHSRFJCIOCT-UHFFFAOYSA-N
MW431.88 g/mol
LogP3.20
Rot. Bonds6

About N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide (PubChem CID 4909904) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
PubChem CID4909904
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
SMILESCOc1cc(OC)c(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)cc1Cl
InChIInChI=1S/C21H22ClN3O5/c1-11(2)18(25-20(27)12-7-5-6-8-14(12)24-21(25)28)19(26)23-15-9-13(22)16(29-3)10-17(15)30-4/h5-11,18H,1-4H3,(H,23,26)(H,24,28)
InChIKeySVYFHSRFJCIOCT-UHFFFAOYSA-N
XLogP3.20
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide with MolForge

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Related Compounds

methyl 2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]benzoate
CID 4838492
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4905587
N-(2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)butanamide
CID 4907918
N-(3-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4904308
N-(1H-benzimidazol-2-yl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide
CID 4912276
N-(5-chloro-2,4-dimethoxyphenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55811394
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
(2S)-N-(2-acetylphenyl)-2-(5-chloro-2,4-dimethoxyanilino)propanamide
CID 35960485
N-(5-chloro-2,4-dimethoxyphenyl)-2-(methylamino)propanamide
CID 62639099
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
(2R)-N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-fluorophenoxy)propanamide
CID 31966341

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide (CID 4909904) is N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide is COc1cc(OC)c(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide?
The InChIKey is SVYFHSRFJCIOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-11(2)18(25-20(27)12-7-5-6-8-14(12)24-21(25)28)19(26)23-15-9-13(22)16(29-3)10-17(15)30-4/h5-11,18H,1-4H3,(H,23,26)(H,24,28).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide has a molecular weight of 431.88 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamide is sourced from PubChem (CID 4909904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).