N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine

C12H18ClN3O — CID 112639325

IUPACN-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCC2CC(Cl)C2)n1
InChIInChI=1S/C12H18ClN3O/c1-8(2)17-11-3-4-14-12(16-11)15-7-9-5-10(13)6-9/h3-4,8-10H,5-7H2,1-2H3,(H,14,15,16)
InChIKeyDKKNUGRJJSUGEK-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.69
Rot. Bonds5

About N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine

N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine (PubChem CID 112639325) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine
PubChem CID112639325
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCC2CC(Cl)C2)n1
InChIInChI=1S/C12H18ClN3O/c1-8(2)17-11-3-4-14-12(16-11)15-7-9-5-10(13)6-9/h3-4,8-10H,5-7H2,1-2H3,(H,14,15,16)
InChIKeyDKKNUGRJJSUGEK-UHFFFAOYSA-N
XLogP2.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.69
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

N-[(3-chlorocyclobutyl)methyl]-4-ethoxypyrimidin-2-amine
CID 112639324
N-[(3-aminocyclopentyl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 106126729
N-[[2-(chloromethyl)cyclohexyl]methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115975697
N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112639309
N-[[2-(aminomethyl)cyclohexyl]methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115975730
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115975078
N-(2,2-dicyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112638038
4-propan-2-yloxy-N-propylpyrimidin-2-amine
CID 80860726
N-[(1-methylpyrrolidin-2-yl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 114138482
2-[[(4-propan-2-yloxypyrimidin-2-yl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115974164
N-[2-(4-methylcyclohexyl)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 115975097
N-(1-cyclopropylpropan-2-yl)-4-propan-2-yloxypyrimidin-2-amine
CID 112637761

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine (CID 112639325) is N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine is CC(C)Oc1ccnc(NCC2CC(Cl)C2)n1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine?
The InChIKey is DKKNUGRJJSUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(2)17-11-3-4-14-12(16-11)15-7-9-5-10(13)6-9/h3-4,8-10H,5-7H2,1-2H3,(H,14,15,16).
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine?
N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine has a molecular weight of 255.75 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 112639325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).