(2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide

C26H24ClN3O5 — CID 93142963

IUPAC(2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)n2c(=O)n(-c3ccc(C)c(Cl)c3)c(=O)c3ccccc32)cc1OC
InChIInChI=1S/C26H24ClN3O5/c1-15-9-11-18(14-20(15)27)30-25(32)19-7-5-6-8-21(19)29(26(30)33)16(2)24(31)28-17-10-12-22(34-3)23(13-17)35-4/h5-14,16H,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyMKJCUIVILVIRRO-INIZCTEOSA-N
MW493.95 g/mol
LogP4.33
Rot. Bonds6

About (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide

(2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 93142963) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID93142963
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Name(2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@H](C)n2c(=O)n(-c3ccc(C)c(Cl)c3)c(=O)c3ccccc32)cc1OC
InChIInChI=1S/C26H24ClN3O5/c1-15-9-11-18(14-20(15)27)30-25(32)19-7-5-6-8-21(19)29(26(30)33)16(2)24(31)28-17-10-12-22(34-3)23(13-17)35-4/h5-14,16H,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyMKJCUIVILVIRRO-INIZCTEOSA-N
XLogP4.33
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
CID 42811751
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide
CID 42811763
3-(3-chloro-4-methylphenyl)-1-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)quinazoline-2,4-dione
CID 46135438
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]propanamide
CID 24718369
N-(3-chloro-4-methoxyphenyl)-2-[3-(3,5-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 46857110
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
2-[3-(2-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-cyclopropylpropanamide
CID 42811778
(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide
CID 93304312
(2R)-2-[3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]propanoic acid
CID 93142932
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
N-(3,4-dimethoxyphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 46630982
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(1-oxophthalazin-2-yl)propanamide
CID 95119018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide (CID 93142963) is (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)[C@H](C)n2c(=O)n(-c3ccc(C)c(Cl)c3)c(=O)c3ccccc32)cc1OC.
What is the InChIKey of (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is MKJCUIVILVIRRO-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-15-9-11-18(14-20(15)27)30-25(32)19-7-5-6-8-21(19)29(26(30)33)16(2)24(31)28-17-10-12-22(34-3)23(13-17)35-4/h5-14,16H,1-4H3,(H,28,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide?
(2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 493.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-chloro-4-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 93142963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).