2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

C23H20ClN5O5 — CID 53062744

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)cc(OC)c1
InChIInChI=1S/C23H20ClN5O5/c1-33-17-9-16(10-18(11-17)34-2)27-19(30)13-28-21-20(25-7-8-26-21)22(31)29(23(28)32)12-14-3-5-15(24)6-4-14/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyYGULBOFSAFRFQV-UHFFFAOYSA-N
MW481.90 g/mol
LogP2.31
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 53062744) has the molecular formula C23H20ClN5O5 and a molecular weight of 481.90 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID53062744
Molecular FormulaC23H20ClN5O5
Molecular Weight481.90 g/mol
Exact Mass481.12
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)cc(OC)c1
InChIInChI=1S/C23H20ClN5O5/c1-33-17-9-16(10-18(11-17)34-2)27-19(30)13-28-21-20(25-7-8-26-21)22(31)29(23(28)32)12-14-3-5-15(24)6-4-14/h3-11H,12-13H2,1-2H3,(H,27,30)
InChIKeyYGULBOFSAFRFQV-UHFFFAOYSA-N
XLogP2.31
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.90
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062872
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
CID 53062752
N-(3,4-difluorophenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062899
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53062858
N-(2-methoxyphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062913
2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(2-methylphenyl)acetamide
CID 53062897
2-[2,4-dioxo-3-(2-phenylethyl)pteridin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 53062936
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 41233512
2-(3-benzyl-2,4-dioxopteridin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53062713
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
CID 95917303
2-(3-benzyl-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl)-N-(4-methoxyphenyl)acetamide
CID 20879680
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16801730

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (CID 53062744) is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)cc(OC)c1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is YGULBOFSAFRFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5/c1-33-17-9-16(10-18(11-17)34-2)27-19(30)13-28-21-20(25-7-8-26-21)22(31)29(23(28)32)12-14-3-5-15(24)6-4-14/h3-11H,12-13H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 481.90 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 53062744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).