4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide

C14H21N5O4 — CID 23455270

IUPAC4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O4/c1-16(2)10(20)6-5-7-23-9-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8H,5-7,9H2,1-4H3
InChIKeyNIJGTJZPLGNEAH-UHFFFAOYSA-N
MW323.35 g/mol
LogP-0.72
Rot. Bonds6

About 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide

4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide (PubChem CID 23455270) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
PubChem CID23455270
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21N5O4/c1-16(2)10(20)6-5-7-23-9-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8H,5-7,9H2,1-4H3
InChIKeyNIJGTJZPLGNEAH-UHFFFAOYSA-N
XLogP-0.72
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide (CID 23455270) is 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide is CN(C)C(=O)CCCOCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide?
The InChIKey is NIJGTJZPLGNEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-16(2)10(20)6-5-7-23-9-19-8-15-12-11(19)13(21)18(4)14(22)17(12)3/h8H,5-7,9H2,1-4H3.
What are the key properties of 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide?
4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide has a molecular weight of 323.35 g/mol, XLogP of -0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methoxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 23455270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).