5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C17H15ClN2O4 — CID 59304721

IUPAC5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCCCc1c(-c2ccc(Cl)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C17H15ClN2O4/c1-2-3-4-11-12(9-5-7-10(18)8-6-9)16(22)24-15-13(11)14(21)19-17(23)20-15/h5-8H,2-4H2,1H3,(H2,19,20,21,23)
InChIKeyHZQKEFXCUBKLCR-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.83
Rot. Bonds4

About 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 59304721) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID59304721
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCCCCc1c(-c2ccc(Cl)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12
InChIInChI=1S/C17H15ClN2O4/c1-2-3-4-11-12(9-5-7-10(18)8-6-9)16(22)24-15-13(11)14(21)19-17(23)20-15/h5-8H,2-4H2,1H3,(H2,19,20,21,23)
InChIKeyHZQKEFXCUBKLCR-UHFFFAOYSA-N
XLogP2.83
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 59304721) is 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is CCCCc1c(-c2ccc(Cl)cc2)c(=O)oc2[nH]c(=O)[nH]c(=O)c12.
What is the InChIKey of 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is HZQKEFXCUBKLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-2-3-4-11-12(9-5-7-10(18)8-6-9)16(22)24-15-13(11)14(21)19-17(23)20-15/h5-8H,2-4H2,1H3,(H2,19,20,21,23).
What are the key properties of 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 346.77 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-(4-chlorophenyl)-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59304721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).