9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione

C17H17ClN2O5 — CID 129292813

IUPAC9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione
SMILESO=c1nc2oc3c(Cl)c(OCCCCCCO)ccc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H17ClN2O5/c18-13-12(24-8-4-2-1-3-7-21)6-5-10-9-11-15(22)19-17(23)20-16(11)25-14(10)13/h5-6,9,21H,1-4,7-8H2,(H,19,22,23)
InChIKeyJPEJOGMRYBBAOS-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.57
Rot. Bonds7

About 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione

9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129292813) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129292813
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione
SMILESO=c1nc2oc3c(Cl)c(OCCCCCCO)ccc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H17ClN2O5/c18-13-12(24-8-4-2-1-3-7-21)6-5-10-9-11-15(22)19-17(23)20-16(11)25-14(10)13/h5-6,9,21H,1-4,7-8H2,(H,19,22,23)
InChIKeyJPEJOGMRYBBAOS-UHFFFAOYSA-N
XLogP2.57
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione (CID 129292813) is 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione is O=c1nc2oc3c(Cl)c(OCCCCCCO)ccc3cc-2c(=O)[nH]1.
What is the InChIKey of 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JPEJOGMRYBBAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c18-13-12(24-8-4-2-1-3-7-21)6-5-10-9-11-15(22)19-17(23)20-16(11)25-14(10)13/h5-6,9,21H,1-4,7-8H2,(H,19,22,23).
What are the key properties of 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione?
9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 364.79 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(6-hydroxyhexoxy)chromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129292813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).