N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine

C9H14ClN3O — CID 65030298

IUPACN-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine
SMILESCCC(CCl)Nc1nccc(OC)n1
InChIInChI=1S/C9H14ClN3O/c1-3-7(6-10)12-9-11-5-4-8(13-9)14-2/h4-5,7H,3,6H2,1-2H3,(H,11,12,13)
InChIKeyBFLSNXNLXHIBMQ-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.91
Rot. Bonds5

About N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine

N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine (PubChem CID 65030298) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine
PubChem CID65030298
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC NameN-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine
SMILESCCC(CCl)Nc1nccc(OC)n1
InChIInChI=1S/C9H14ClN3O/c1-3-7(6-10)12-9-11-5-4-8(13-9)14-2/h4-5,7H,3,6H2,1-2H3,(H,11,12,13)
InChIKeyBFLSNXNLXHIBMQ-UHFFFAOYSA-N
XLogP1.91
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine?
The IUPAC name of N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine (CID 65030298) is N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine is CCC(CCl)Nc1nccc(OC)n1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine?
The InChIKey is BFLSNXNLXHIBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-3-7(6-10)12-9-11-5-4-8(13-9)14-2/h4-5,7H,3,6H2,1-2H3,(H,11,12,13).
What are the key properties of N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine?
N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine has a molecular weight of 215.68 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 65030298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).