(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide

C21H22ClN3O5 — CID 93302133

IUPAC(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)n1c(=O)n(-c2cccc(OC)c2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O5/c1-13(19(26)23-9-10-29-2)24-18-11-14(22)7-8-17(18)20(27)25(21(24)28)15-5-4-6-16(12-15)30-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyHFIHBIPKXPFUMS-CYBMUJFWSA-N
MW431.88 g/mol
LogP2.14
Rot. Bonds7

About (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide

(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 93302133) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
PubChem CID93302133
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@@H](C)n1c(=O)n(-c2cccc(OC)c2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H22ClN3O5/c1-13(19(26)23-9-10-29-2)24-18-11-14(22)7-8-17(18)20(27)25(21(24)28)15-5-4-6-16(12-15)30-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,26)/t13-/m1/s1
InChIKeyHFIHBIPKXPFUMS-CYBMUJFWSA-N
XLogP2.14
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide
CID 42811751
N-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)-6-methyl-2,4-dioxoquinazolin-1-yl]propanamide
CID 71959512
2-[7-chloro-3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]propanoic acid
CID 42810737
N-(furan-2-ylmethyl)-2-[3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]propanamide
CID 46135503
(2S)-2-[7-chloro-3-(4-ethoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)propanamide
CID 93302190
(2S)-N-[(2R)-butan-2-yl]-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]butanamide
CID 93302210
2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 42811228
7-chloro-1-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-3-(3-methylphenyl)quinazoline-2,4-dione
CID 42812067
(2R)-2-[7-chloro-3-(3-methylphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 93302213
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]propanamide
CID 42811763
2-[3-(3-chloro-4-fluorophenyl)-6-methyl-2,4-dioxoquinazolin-1-yl]-N-propylpropanamide
CID 71959526
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-3-(3-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46362112

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide (CID 93302133) is (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@@H](C)n1c(=O)n(-c2cccc(OC)c2)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is HFIHBIPKXPFUMS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c1-13(19(26)23-9-10-29-2)24-18-11-14(22)7-8-17(18)20(27)25(21(24)28)15-5-4-6-16(12-15)30-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide?
(2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 431.88 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-chloro-3-(3-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 93302133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).