2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide

C22H28N4O3 — CID 57403874

IUPAC2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide
SMILESCCCCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H28N4O3/c1-4-5-6-7-8-16-9-11-17(12-10-16)23-19(27)15-26-14-13-18-20(26)21(28)25(3)22(29)24(18)2/h9-14H,4-8,15H2,1-3H3,(H,23,27)
InChIKeyANSVBJGYIJAUDS-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.80
Rot. Bonds8

About 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide

2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide (PubChem CID 57403874) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide
PubChem CID57403874
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide
SMILESCCCCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H28N4O3/c1-4-5-6-7-8-16-9-11-17(12-10-16)23-19(27)15-26-14-13-18-20(26)21(28)25(3)22(29)24(18)2/h9-14H,4-8,15H2,1-3H3,(H,23,27)
InChIKeyANSVBJGYIJAUDS-UHFFFAOYSA-N
XLogP2.80
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide (CID 57403874) is 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide is CCCCCCc1ccc(NC(=O)Cn2ccc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide?
The InChIKey is ANSVBJGYIJAUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-5-6-7-8-16-9-11-17(12-10-16)23-19(27)15-26-14-13-18-20(26)21(28)25(3)22(29)24(18)2/h9-14H,4-8,15H2,1-3H3,(H,23,27).
What are the key properties of 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide?
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-(4-hexylphenyl)acetamide is sourced from PubChem (CID 57403874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).