N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine

C12H18ClN3 — CID 114632026

IUPACN-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NC2CC(Cl)C2(C)C)n1
InChIInChI=1S/C12H18ClN3/c1-7-5-8(2)15-11(14-7)16-10-6-9(13)12(10,3)4/h5,9-10H,6H2,1-4H3,(H,14,15,16)
InChIKeyKMXAKXXUSMPERI-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.91
Rot. Bonds2

About N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine

N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine (PubChem CID 114632026) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine
PubChem CID114632026
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC NameN-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(NC2CC(Cl)C2(C)C)n1
InChIInChI=1S/C12H18ClN3/c1-7-5-8(2)15-11(14-7)16-10-6-9(13)12(10,3)4/h5,9-10H,6H2,1-4H3,(H,14,15,16)
InChIKeyKMXAKXXUSMPERI-UHFFFAOYSA-N
XLogP2.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
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-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine (CID 114632026) is N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(NC2CC(Cl)C2(C)C)n1.
What is the InChIKey of N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine?
The InChIKey is KMXAKXXUSMPERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-7-5-8(2)15-11(14-7)16-10-6-9(13)12(10,3)4/h5,9-10H,6H2,1-4H3,(H,14,15,16).
What are the key properties of N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine?
N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine has a molecular weight of 239.75 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylcyclobutyl)-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 114632026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).