3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione

C17H17ClN2O4 — CID 129279510

IUPAC3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)nc2oc3cc(OCC)c(Cl)cc3cc-2c1=O
InChIInChI=1S/C17H17ClN2O4/c1-3-5-6-20-16(21)11-7-10-8-12(18)14(23-4-2)9-13(10)24-15(11)19-17(20)22/h7-9H,3-6H2,1-2H3
InChIKeyIPJJWMJGPCKABS-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.31
Rot. Bonds5

About 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione

3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129279510) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129279510
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c(=O)nc2oc3cc(OCC)c(Cl)cc3cc-2c1=O
InChIInChI=1S/C17H17ClN2O4/c1-3-5-6-20-16(21)11-7-10-8-12(18)14(23-4-2)9-13(10)24-15(11)19-17(20)22/h7-9H,3-6H2,1-2H3
InChIKeyIPJJWMJGPCKABS-UHFFFAOYSA-N
XLogP3.31
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione (CID 129279510) is 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione is CCCCn1c(=O)nc2oc3cc(OCC)c(Cl)cc3cc-2c1=O.
What is the InChIKey of 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is IPJJWMJGPCKABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-3-5-6-20-16(21)11-7-10-8-12(18)14(23-4-2)9-13(10)24-15(11)19-17(20)22/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione?
3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 348.79 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-chloro-8-ethoxychromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129279510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).