N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide

C21H21ClN4O5 — CID 3235824

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide
SMILESCOc1cc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C21H21ClN4O5/c1-30-17-10-18(31-2)16(9-14(17)22)25-19(27)7-8-23-20(28)11-26-12-24-15-6-4-3-5-13(15)21(26)29/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyTUDHNRJPMSNBJI-UHFFFAOYSA-N
MW444.88 g/mol
LogP2.21
Rot. Bonds8

About N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide

N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide (PubChem CID 3235824) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide
PubChem CID3235824
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide
SMILESCOc1cc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C21H21ClN4O5/c1-30-17-10-18(31-2)16(9-14(17)22)25-19(27)7-8-23-20(28)11-26-12-24-15-6-4-3-5-13(15)21(26)29/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyTUDHNRJPMSNBJI-UHFFFAOYSA-N
XLogP2.21
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

{1-[(5-Chloro-2,4-dimethoxy-phenylcarbamoyl)-methyl]-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl}-acetic acid
CID 24896589
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-hydroxyethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 59317699
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(methylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317215
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(dimethylamino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317223
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317233
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317244
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317252
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317260
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317268
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155317277
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-(2-hydroxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 155322888
N-(5-chloro-2-methoxyphenyl)-3-(4-oxo-3(4H)-quinazolinyl)propanamide
CID 1085003

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide (CID 3235824) is N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide is COc1cc(OC)c(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide?
The InChIKey is TUDHNRJPMSNBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-30-17-10-18(31-2)16(9-14(17)22)25-19(27)7-8-23-20(28)11-26-12-24-15-6-4-3-5-13(15)21(26)29/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,28)(H,25,27).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide?
N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide has a molecular weight of 444.88 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]propanamide is sourced from PubChem (CID 3235824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).