5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C17H23N5O4 — CID 91221872

IUPAC5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC(=NOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(C)CC1
InChIInChI=1S/C17H23N5O4/c1-4-11-10-13(23)25-16-14(11)15(24)18-17(19-16)26-20-12(5-2)22-8-6-21(3)7-9-22/h10H,4-9H2,1-3H3,(H,18,19,24)
InChIKeyWFVRLNMJBWEOEU-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.79
Rot. Bonds4

About 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 91221872) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID91221872
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCC(=NOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(C)CC1
InChIInChI=1S/C17H23N5O4/c1-4-11-10-13(23)25-16-14(11)15(24)18-17(19-16)26-20-12(5-2)22-8-6-21(3)7-9-22/h10H,4-9H2,1-3H3,(H,18,19,24)
InChIKeyWFVRLNMJBWEOEU-UHFFFAOYSA-N
XLogP0.79
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 91221872) is 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCC(=NOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1)N1CCN(C)CC1.
What is the InChIKey of 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is WFVRLNMJBWEOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-4-11-10-13(23)25-16-14(11)15(24)18-17(19-16)26-20-12(5-2)22-8-6-21(3)7-9-22/h10H,4-9H2,1-3H3,(H,18,19,24).
What are the key properties of 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 361.40 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[1-(4-methylpiperazin-1-yl)propylideneamino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 91221872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).