N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H26N4O5 — CID 4785331

IUPACN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCN(C(=O)C1COc2ccccc2O1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O5/c1-3-5-11-23(16-17(21)24(10-4-2)20(27)22-18(16)25)19(26)15-12-28-13-8-6-7-9-14(13)29-15/h6-9,15H,3-5,10-12,21H2,1-2H3,(H,22,25,27)
InChIKeyYUHFHXGZGPLGNI-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.50
Rot. Bonds7

About N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4785331) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4785331
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC NameN-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCCN(C(=O)C1COc2ccccc2O1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O5/c1-3-5-11-23(16-17(21)24(10-4-2)20(27)22-18(16)25)19(26)15-12-28-13-8-6-7-9-14(13)29-15/h6-9,15H,3-5,10-12,21H2,1-2H3,(H,22,25,27)
InChIKeyYUHFHXGZGPLGNI-UHFFFAOYSA-N
XLogP1.50
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4785331) is N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCCN(C(=O)C1COc2ccccc2O1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YUHFHXGZGPLGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-5-11-23(16-17(21)24(10-4-2)20(27)22-18(16)25)19(26)15-12-28-13-8-6-7-9-14(13)29-15/h6-9,15H,3-5,10-12,21H2,1-2H3,(H,22,25,27).
What are the key properties of N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4785331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).