5-amino-6-chloro-3-octylpyrimidin-4-one

C12H20ClN3O — CID 114582472

IUPAC5-amino-6-chloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C12H20ClN3O/c1-2-3-4-5-6-7-8-16-9-15-11(13)10(14)12(16)17/h9H,2-8,14H2,1H3
InChIKeyVNXTWTPTFCRGQY-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.84
Rot. Bonds7

About 5-amino-6-chloro-3-octylpyrimidin-4-one

5-amino-6-chloro-3-octylpyrimidin-4-one (PubChem CID 114582472) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 5-amino-6-chloro-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-octylpyrimidin-4-one
PubChem CID114582472
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name5-amino-6-chloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(N)c1=O
InChIInChI=1S/C12H20ClN3O/c1-2-3-4-5-6-7-8-16-9-15-11(13)10(14)12(16)17/h9H,2-8,14H2,1H3
InChIKeyVNXTWTPTFCRGQY-UHFFFAOYSA-N
XLogP2.84
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Amino-6-chloro-3-hept-6-enylpyrimidin-4-one
CID 107010010
5-Amino-6-chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885725
5-Amino-6-chloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913294
5-Amino-3-[2-(azepan-1-yl)-2-oxoethyl]-6-chloropyrimidin-4-one
CID 113604272
5-Amino-6-chloro-3-decylpyrimidin-4-one
CID 113604298
5-Amino-6-chloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582460
5-Amino-6-chloro-3-(2-ethylcyclohexyl)pyrimidin-4-one
CID 114582470
5-Amino-6-chloro-3-pentylpyrimidin-4-one
CID 114582471
5-Amino-6-chloro-3-cyclohexylpyrimidin-4-one
CID 114582476
5-(5-Amino-4-chloro-6-oxopyrimidin-1-yl)pentanenitrile
CID 114582487
5-Amino-6-chloro-3-(4-ethylcyclohexyl)pyrimidin-4-one
CID 114582514
5-Amino-6-chloro-3-[2-(diethylamino)ethyl]pyrimidin-4-one
CID 114582542

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-octylpyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-octylpyrimidin-4-one (CID 114582472) is 5-amino-6-chloro-3-octylpyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-octylpyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-octylpyrimidin-4-one is CCCCCCCCn1cnc(Cl)c(N)c1=O.
What is the InChIKey of 5-amino-6-chloro-3-octylpyrimidin-4-one?
The InChIKey is VNXTWTPTFCRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-2-3-4-5-6-7-8-16-9-15-11(13)10(14)12(16)17/h9H,2-8,14H2,1H3.
What are the key properties of 5-amino-6-chloro-3-octylpyrimidin-4-one?
5-amino-6-chloro-3-octylpyrimidin-4-one has a molecular weight of 257.76 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-octylpyrimidin-4-one is sourced from PubChem (CID 114582472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).