2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide

C22H21N5O4 — CID 4805058

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(Oc2ccccc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N5O4/c1-14(27-13-23-19-18(27)21(29)26(3)22(30)25(19)2)20(28)24-15-9-11-17(12-10-15)31-16-7-5-4-6-8-16/h4-14H,1-3H3,(H,24,28)
InChIKeyKDQVRQNMGZARKD-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.43
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide (PubChem CID 4805058) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
PubChem CID4805058
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(Oc2ccccc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H21N5O4/c1-14(27-13-23-19-18(27)21(29)26(3)22(30)25(19)2)20(28)24-15-9-11-17(12-10-15)31-16-7-5-4-6-8-16/h4-14H,1-3H3,(H,24,28)
InChIKeyKDQVRQNMGZARKD-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide
CID 40709967
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
CID 86763942
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)propanamide
CID 86763606
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 40656553
N-(2,3-dichlorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 16534949
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17454283
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide (CID 4805058) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide is CC(C(=O)Nc1ccc(Oc2ccccc2)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide?
The InChIKey is KDQVRQNMGZARKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-14(27-13-23-19-18(27)21(29)26(3)22(30)25(19)2)20(28)24-15-9-11-17(12-10-15)31-16-7-5-4-6-8-16/h4-14H,1-3H3,(H,24,28).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide has a molecular weight of 419.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide is sourced from PubChem (CID 4805058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).