N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide

C21H21N3O5 — CID 59304615

IUPACN-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-11(25)22-14-8-6-13(7-9-14)16-15(10-5-12-3-2-4-12)17-18(26)23-21(28)24-19(17)29-20(16)27/h6-9,12H,2-5,10H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyBQKJDHDZKLJRBM-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.53
Rot. Bonds5

About N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide

N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide (PubChem CID 59304615) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide
PubChem CID59304615
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1
InChIInChI=1S/C21H21N3O5/c1-11(25)22-14-8-6-13(7-9-14)16-15(10-5-12-3-2-4-12)17-18(26)23-21(28)24-19(17)29-20(16)27/h6-9,12H,2-5,10H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyBQKJDHDZKLJRBM-UHFFFAOYSA-N
XLogP2.53
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide (CID 59304615) is N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2c(CCC3CCC3)c3c(=O)[nH]c(=O)[nH]c3oc2=O)cc1.
What is the InChIKey of N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
The InChIKey is BQKJDHDZKLJRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-11(25)22-14-8-6-13(7-9-14)16-15(10-5-12-3-2-4-12)17-18(26)23-21(28)24-19(17)29-20(16)27/h6-9,12H,2-5,10H2,1H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide?
N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide has a molecular weight of 395.42 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-cyclobutylethyl)-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl]phenyl]acetamide is sourced from PubChem (CID 59304615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).