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

C13H20ClN3O — CID 114632018

IUPACN-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC2CC(Cl)C2(C)C)ncn1
InChIInChI=1S/C13H20ClN3O/c1-4-5-18-12-7-11(15-8-16-12)17-10-6-9(14)13(10,2)3/h7-10H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyRVTHUUMNQRWXCY-UHFFFAOYSA-N
MW269.78 g/mol
LogP3.08
Rot. Bonds5

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

N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine (PubChem CID 114632018) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine
PubChem CID114632018
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC NameN-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NC2CC(Cl)C2(C)C)ncn1
InChIInChI=1S/C13H20ClN3O/c1-4-5-18-12-7-11(15-8-16-12)17-10-6-9(14)13(10,2)3/h7-10H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyRVTHUUMNQRWXCY-UHFFFAOYSA-N
XLogP3.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-N-(6-propoxypyrimidin-4-yl)cyclobutane-1,3-diamine
CID 114632753
N-(3-chloro-2,2-dimethylcyclobutyl)-6-propylpyrimidin-4-amine
CID 114632109
6-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidin-4-amine
CID 79363085
N-(3-chloro-2,2-dimethylcyclobutyl)-4-methyl-6-propoxypyrimidin-2-amine
CID 114632140
N-(4-chlorocyclohexyl)-6-propoxypyrimidin-4-amine
CID 66331387
N-(3,5-dimethylcyclohexyl)-6-propoxypyrimidin-4-amine
CID 66330206
N-(2,2-dimethyloxan-4-yl)-6-propoxypyrimidin-4-amine
CID 83029099
3-[(6-propoxypyrimidin-4-yl)amino]piperidin-2-one
CID 66330181
6-butoxy-N-cyclohexylpyrimidin-4-amine
CID 82453632
4-[(6-propoxypyrimidin-4-yl)amino]pyrrolidin-2-one
CID 114156242
N-[(2-chlorocyclopentyl)methyl]-6-propoxypyrimidin-4-amine
CID 66333015
N-[1-(chloromethyl)-4-methylcyclohexyl]-6-propoxypyrimidin-4-amine
CID 66332609

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine?
The IUPAC name of N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine (CID 114632018) is N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine is CCCOc1cc(NC2CC(Cl)C2(C)C)ncn1.
What is the InChIKey of N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine?
The InChIKey is RVTHUUMNQRWXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-4-5-18-12-7-11(15-8-16-12)17-10-6-9(14)13(10,2)3/h7-10H,4-6H2,1-3H3,(H,15,16,17).
What are the key properties of N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine?
N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine has a molecular weight of 269.78 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylcyclobutyl)-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 114632018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).