N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

C30H26ClFN6O5S — CID 3673811

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C30H26ClFN6O5S/c1-43-14-13-36(25-26(33)37(29(42)35-27(25)40)16-18-7-3-2-4-8-18)24(39)17-44-30-34-23-10-6-5-9-20(23)28(41)38(30)19-11-12-22(32)21(31)15-19/h2-12,15H,13-14,16-17,33H2,1H3,(H,35,40,42)
InChIKeyMHUOVWRPFWOEKO-UHFFFAOYSA-N
MW637.09 g/mol
LogP3.43
Rot. Bonds10

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (PubChem CID 3673811) has the molecular formula C30H26ClFN6O5S and a molecular weight of 637.09 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
PubChem CID3673811
Molecular FormulaC30H26ClFN6O5S
Molecular Weight637.09 g/mol
Exact Mass636.14
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
SMILESCOCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C30H26ClFN6O5S/c1-43-14-13-36(25-26(33)37(29(42)35-27(25)40)16-18-7-3-2-4-8-18)24(39)17-44-30-34-23-10-6-5-9-20(23)28(41)38(30)19-11-12-22(32)21(31)15-19/h2-12,15H,13-14,16-17,33H2,1H3,(H,35,40,42)
InChIKeyMHUOVWRPFWOEKO-UHFFFAOYSA-N
XLogP3.43
TPSA145.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.09
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4545210
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2,4-difluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 27640793
3-(3-chloro-4-fluorophenyl)-2-(2-methoxyethylsulfanyl)quinazolin-4-one
CID 27908748
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenyl)-N-(2-methoxyethyl)acetamide
CID 26120760
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)acetamide
CID 2366653
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)propanamide
CID 52895438
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2092029
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4793017
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 31905577
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 37195409
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 23766704

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide (CID 3673811) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is COCCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
The InChIKey is MHUOVWRPFWOEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O5S/c1-43-14-13-36(25-26(33)37(29(42)35-27(25)40)16-18-7-3-2-4-8-18)24(39)17-44-30-34-23-10-6-5-9-20(23)28(41)38(30)19-11-12-22(32)21(31)15-19/h2-12,15H,13-14,16-17,33H2,1H3,(H,35,40,42).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide has a molecular weight of 637.09 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 3673811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).