1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one

C12H11ClN4O2 — CID 87690687

IUPAC1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one
SMILESCOc1cccc(-n2c3c([nH]c2=O)CN(Cl)C=N3)c1
InChIInChI=1S/C12H11ClN4O2/c1-19-9-4-2-3-8(5-9)17-11-10(15-12(17)18)6-16(13)7-14-11/h2-5,7H,6H2,1H3,(H,15,18)
InChIKeyCOFHMPAKIDQFNR-UHFFFAOYSA-N
MW278.70 g/mol
LogP1.80
Rot. Bonds2

About 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one

1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one (PubChem CID 87690687) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one.

Molecular Properties

Compound Name1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one
PubChem CID87690687
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one
SMILESCOc1cccc(-n2c3c([nH]c2=O)CN(Cl)C=N3)c1
InChIInChI=1S/C12H11ClN4O2/c1-19-9-4-2-3-8(5-9)17-11-10(15-12(17)18)6-16(13)7-14-11/h2-5,7H,6H2,1H3,(H,15,18)
InChIKeyCOFHMPAKIDQFNR-UHFFFAOYSA-N
XLogP1.80
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one?
The IUPAC name of 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one (CID 87690687) is 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one.
What is the SMILES notation for 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one?
The canonical SMILES for 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one is COc1cccc(-n2c3c([nH]c2=O)CN(Cl)C=N3)c1.
What is the InChIKey of 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one?
The InChIKey is COFHMPAKIDQFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-19-9-4-2-3-8(5-9)17-11-10(15-12(17)18)6-16(13)7-14-11/h2-5,7H,6H2,1H3,(H,15,18).
What are the key properties of 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one?
1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one has a molecular weight of 278.70 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-9-(3-methoxyphenyl)-6,7-dihydropurin-8-one is sourced from PubChem (CID 87690687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).