4-(octan-2-ylamino)-1H-pyrimidin-6-one

C12H21N3O — CID 136956368

IUPAC4-(octan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C12H21N3O/c1-3-4-5-6-7-10(2)15-11-8-12(16)14-9-13-11/h8-10H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyCYGLPTUDFLOOPV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.54
Rot. Bonds7

About 4-(octan-2-ylamino)-1H-pyrimidin-6-one

4-(octan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956368) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(octan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(octan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136956368
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-(octan-2-ylamino)-1H-pyrimidin-6-one
SMILESCCCCCCC(C)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C12H21N3O/c1-3-4-5-6-7-10(2)15-11-8-12(16)14-9-13-11/h8-10H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyCYGLPTUDFLOOPV-UHFFFAOYSA-N
XLogP2.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(octylamino)-1H-pyrimidin-6-one
CID 127044299
2-Amino-6-(cyclohexylamino)pyrimidin-4(1h)-one
CID 135402393
6-(Cyclohexylamino)pyrimidin-4(1H)-one
CID 136271514
2-(tridecylamino)-1H-pyrimidin-6-one
CID 18353592
2-(heptan-3-ylamino)-1H-pyrimidin-6-one
CID 22182970
4-methyl-2-(octylamino)-1H-pyrimidin-6-one
CID 135968099
4-(octylamino)-1H-pyrimidin-6-one
CID 136333761
4-[butan-2-yl(ethyl)amino]-1H-pyrimidin-6-one
CID 136449958
4-[butyl(methyl)amino]-1H-pyrimidin-6-one
CID 136650100
4-(pentylamino)-1H-pyrimidin-6-one
CID 136955957
4-(4-methylpentylamino)-1H-pyrimidin-6-one
CID 136956261
4-(heptan-4-yldiazenyl)-1H-pyrimidin-6-one
CID 137060567

Frequently Asked Questions

What is the IUPAC name of 4-(octan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(octan-2-ylamino)-1H-pyrimidin-6-one (CID 136956368) is 4-(octan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(octan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(octan-2-ylamino)-1H-pyrimidin-6-one is CCCCCCC(C)Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(octan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is CYGLPTUDFLOOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-4-5-6-7-10(2)15-11-8-12(16)14-9-13-11/h8-10H,3-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-(octan-2-ylamino)-1H-pyrimidin-6-one?
4-(octan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 223.32 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).