4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one

C12H21N3O2 — CID 127044299

IUPAC4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCNc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-12-14-10(16)9-11(17)15-12/h9H,2-8H2,1H3,(H3,13,14,15,16,17)
InChIKeyYDPBWVCXMOOGHL-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.25
Rot. Bonds8

About 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one

4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one (PubChem CID 127044299) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one
PubChem CID127044299
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one
SMILESCCCCCCCCNc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-12-14-10(16)9-11(17)15-12/h9H,2-8H2,1H3,(H3,13,14,15,16,17)
InChIKeyYDPBWVCXMOOGHL-UHFFFAOYSA-N
XLogP2.25
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one (CID 127044299) is 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one is CCCCCCCCNc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one?
The InChIKey is YDPBWVCXMOOGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-12-14-10(16)9-11(17)15-12/h9H,2-8H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one?
4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one has a molecular weight of 239.32 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 127044299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).