2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C18H20N2O4 — CID 57400598

IUPAC2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCC#CC3CCCCC3)[nH]c(=O)c12
InChIInChI=1S/C18H20N2O4/c1-2-13-11-14(21)24-17-15(13)16(22)19-18(20-17)23-10-6-9-12-7-4-3-5-8-12/h11-12H,2-5,7-8,10H2,1H3,(H,19,20,22)
InChIKeyNMRYZPZPGCXAOA-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.40
Rot. Bonds3

About 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 57400598) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID57400598
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(OCC#CC3CCCCC3)[nH]c(=O)c12
InChIInChI=1S/C18H20N2O4/c1-2-13-11-14(21)24-17-15(13)16(22)19-18(20-17)23-10-6-9-12-7-4-3-5-8-12/h11-12H,2-5,7-8,10H2,1H3,(H,19,20,22)
InChIKeyNMRYZPZPGCXAOA-UHFFFAOYSA-N
XLogP2.40
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 57400598) is 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OCC#CC3CCCCC3)[nH]c(=O)c12.
What is the InChIKey of 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is NMRYZPZPGCXAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-13-11-14(21)24-17-15(13)16(22)19-18(20-17)23-10-6-9-12-7-4-3-5-8-12/h11-12H,2-5,7-8,10H2,1H3,(H,19,20,22).
What are the key properties of 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 328.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylprop-2-ynoxy)-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 57400598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).