1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone

C16H19N3O2 — CID 156598464

IUPAC1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone
SMILESCCCCOc1nc(-c2ccccc2)nc(N)c1C(C)=O
InChIInChI=1S/C16H19N3O2/c1-3-4-10-21-16-13(11(2)20)14(17)18-15(19-16)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H2,17,18,19)
InChIKeyOYVMQEKOVICKIW-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.11
Rot. Bonds6

About 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone

1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone (PubChem CID 156598464) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone
PubChem CID156598464
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone
SMILESCCCCOc1nc(-c2ccccc2)nc(N)c1C(C)=O
InChIInChI=1S/C16H19N3O2/c1-3-4-10-21-16-13(11(2)20)14(17)18-15(19-16)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H2,17,18,19)
InChIKeyOYVMQEKOVICKIW-UHFFFAOYSA-N
XLogP3.11
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone (CID 156598464) is 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone is CCCCOc1nc(-c2ccccc2)nc(N)c1C(C)=O.
What is the InChIKey of 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone?
The InChIKey is OYVMQEKOVICKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-4-10-21-16-13(11(2)20)14(17)18-15(19-16)12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone?
1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone has a molecular weight of 285.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-butoxy-2-phenylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 156598464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).