4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine

C12H21N3O — CID 58336918

IUPAC4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine
SMILESCCCCOc1cc(C)nc(NC(C)C)n1
InChIInChI=1S/C12H21N3O/c1-5-6-7-16-11-8-10(4)14-12(15-11)13-9(2)3/h8-9H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyPKOANCQOKLGLSE-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.78
Rot. Bonds6

About 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine

4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine (PubChem CID 58336918) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine
PubChem CID58336918
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine
SMILESCCCCOc1cc(C)nc(NC(C)C)n1
InChIInChI=1S/C12H21N3O/c1-5-6-7-16-11-8-10(4)14-12(15-11)13-9(2)3/h8-9H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyPKOANCQOKLGLSE-UHFFFAOYSA-N
XLogP2.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine (CID 58336918) is 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine is CCCCOc1cc(C)nc(NC(C)C)n1.
What is the InChIKey of 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine?
The InChIKey is PKOANCQOKLGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-5-6-7-16-11-8-10(4)14-12(15-11)13-9(2)3/h8-9H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine?
4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine has a molecular weight of 223.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-6-methyl-N-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 58336918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).