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

C13H23N3O — CID 137000531

IUPAC2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C13H23N3O/c1-4-6-8-11(7-5-2)16-12-9-13(17)15-10(3)14-12/h9,11H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyBUACJAFDZHSTBV-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.85
Rot. Bonds7

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

2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one (PubChem CID 137000531) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one
PubChem CID137000531
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one
SMILESCCCCC(CCC)Nc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C13H23N3O/c1-4-6-8-11(7-5-2)16-12-9-13(17)15-10(3)14-12/h9,11H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyBUACJAFDZHSTBV-UHFFFAOYSA-N
XLogP2.85
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(octan-4-ylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136731501
4-(1-hydroxypentan-3-ylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957293
2-methyl-4-(pentylamino)-1H-pyrimidin-6-one
CID 136955955
4-(hexylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956727
6-N-ethyl-2-methyl-4-N-octan-4-ylpyrimidine-4,6-diamine
CID 106028897
6-ethoxy-2-methyl-N-octan-4-ylpyrimidin-4-amine
CID 106026606
4-(1-aminopentan-2-ylamino)-2-ethyl-1H-pyrimidin-6-one
CID 136978373
4-[5-(diethylamino)pentan-2-ylamino]-2-methyl-1H-pyrimidin-6-one
CID 136955975
2-ethyl-6-N-methyl-4-N-octan-4-ylpyrimidine-4,6-diamine
CID 106028873
4-(4-hydroxypentan-2-ylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957144
2-ethyl-4-N-octan-4-ylpyrimidine-4,6-diamine
CID 106028697
2-ethyl-4-(1-methoxypentan-2-ylamino)-1H-pyrimidin-6-one
CID 137016467

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one (CID 137000531) is 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one is CCCCC(CCC)Nc1cc(=O)[nH]c(C)n1.
What is the InChIKey of 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
The InChIKey is BUACJAFDZHSTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-6-8-11(7-5-2)16-12-9-13(17)15-10(3)14-12/h9,11H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one?
2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one has a molecular weight of 237.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(octan-4-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 137000531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).