(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide

C22H21N5O4 — CID 40656553

IUPAC(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H21N5O4/c1-25-19-18(21(29)26(2)22(25)30)27(13-23-19)17(14-8-5-4-6-9-14)20(28)24-15-10-7-11-16(12-15)31-3/h4-13,17H,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyOVKZRSASJGOMHN-KRWDZBQOSA-N
MW419.44 g/mol
LogP1.67
Rot. Bonds5

About (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide

(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 40656553) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID40656553
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)[C@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H21N5O4/c1-25-19-18(21(29)26(2)22(25)30)27(13-23-19)17(14-8-5-4-6-9-14)20(28)24-15-10-7-11-16(12-15)31-3/h4-13,17H,1-3H3,(H,24,28)/t17-/m0/s1
InChIKeyOVKZRSASJGOMHN-KRWDZBQOSA-N
XLogP1.67
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
CID 4805058
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
N-(3-methoxyphenyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 2918932
7-[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 17429807
2-hydroxy-N-(3-methoxyphenyl)-2-phenylacetamide
CID 82132314
7-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 60535854
2-hydroxy-N-(3-methoxyphenyl)propanamide
CID 82125804
(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
N-(3-methoxyphenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4880356
(2R)-2-(benzhydrylamino)-N-(3-methoxyphenyl)propanamide
CID 8545508
N-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 5110828
7-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40713064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide (CID 40656553) is (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(NC(=O)[C@H](c2ccccc2)n2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is OVKZRSASJGOMHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-25-19-18(21(29)26(2)22(25)30)27(13-23-19)17(14-8-5-4-6-9-14)20(28)24-15-10-7-11-16(12-15)31-3/h4-13,17H,1-3H3,(H,24,28)/t17-/m0/s1.
What are the key properties of (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide?
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 419.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 40656553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).