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

C22H18ClN5O3 — CID 53062752

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)c1
InChIInChI=1S/C22H18ClN5O3/c1-14-3-2-4-17(11-14)26-18(29)13-27-20-19(24-9-10-25-20)21(30)28(22(27)31)12-15-5-7-16(23)8-6-15/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyWEKDYCHIKMRHGE-UHFFFAOYSA-N
MW435.87 g/mol
LogP2.60
Rot. Bonds5

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

2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 53062752) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID53062752
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)c1
InChIInChI=1S/C22H18ClN5O3/c1-14-3-2-4-17(11-14)26-18(29)13-27-20-19(24-9-10-25-20)21(30)28(22(27)31)12-15-5-7-16(23)8-6-15/h2-11H,12-13H2,1H3,(H,26,29)
InChIKeyWEKDYCHIKMRHGE-UHFFFAOYSA-N
XLogP2.60
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide (CID 53062752) is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3nccnc32)c1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is WEKDYCHIKMRHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-14-3-2-4-17(11-14)26-18(29)13-27-20-19(24-9-10-25-20)21(30)28(22(27)31)12-15-5-7-16(23)8-6-15/h2-11H,12-13H2,1H3,(H,26,29).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 435.87 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 53062752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).