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

C19H19N3O5 — CID 59304650

IUPACN-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide
SMILESCCCCc1c(-c2ccc(NC(C)=O)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C19H19N3O5/c1-3-4-5-13-14(11-6-8-12(9-7-11)20-10(2)23)18(25)27-17-15(13)16(24)21-19(26)22-17/h6-9H,3-5H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyROXFNCLGJGYZOH-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.14
Rot. Bonds5

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

N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide (PubChem CID 59304650) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide
PubChem CID59304650
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide
SMILESCCCCc1c(-c2ccc(NC(C)=O)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C19H19N3O5/c1-3-4-5-13-14(11-6-8-12(9-7-11)20-10(2)23)18(25)27-17-15(13)16(24)21-19(26)22-17/h6-9H,3-5H2,1-2H3,(H,20,23)(H2,21,22,24,26)
InChIKeyROXFNCLGJGYZOH-UHFFFAOYSA-N
XLogP2.14
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide?
The IUPAC name of N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide (CID 59304650) is N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide is CCCCc1c(-c2ccc(NC(C)=O)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide?
The InChIKey is ROXFNCLGJGYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-3-4-5-13-14(11-6-8-12(9-7-11)20-10(2)23)18(25)27-17-15(13)16(24)21-19(26)22-17/h6-9H,3-5H2,1-2H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide?
N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide has a molecular weight of 369.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-6-yl)phenyl]acetamide is sourced from PubChem (CID 59304650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).