N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine

C11H18ClN3 — CID 65028293

IUPACN-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine
SMILESCCC(C)(CCl)Nc1nc(C)cc(C)n1
InChIInChI=1S/C11H18ClN3/c1-5-11(4,7-12)15-10-13-8(2)6-9(3)14-10/h6H,5,7H2,1-4H3,(H,13,14,15)
InChIKeyZHXFNSMDUKJIHZ-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.91
Rot. Bonds4

About N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine

N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine (PubChem CID 65028293) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine
PubChem CID65028293
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine
SMILESCCC(C)(CCl)Nc1nc(C)cc(C)n1
InChIInChI=1S/C11H18ClN3/c1-5-11(4,7-12)15-10-13-8(2)6-9(3)14-10/h6H,5,7H2,1-4H3,(H,13,14,15)
InChIKeyZHXFNSMDUKJIHZ-UHFFFAOYSA-N
XLogP2.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine (CID 65028293) is N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine is CCC(C)(CCl)Nc1nc(C)cc(C)n1.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine?
The InChIKey is ZHXFNSMDUKJIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-5-11(4,7-12)15-10-13-8(2)6-9(3)14-10/h6H,5,7H2,1-4H3,(H,13,14,15).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine?
N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine has a molecular weight of 227.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 65028293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).