N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine

C12H18ClN3O — CID 112639309

IUPACN-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCC(Cl)C2CC2)n1
InChIInChI=1S/C12H18ClN3O/c1-8(2)17-11-5-6-14-12(16-11)15-7-10(13)9-3-4-9/h5-6,8-10H,3-4,7H2,1-2H3,(H,14,15,16)
InChIKeyXVABAXHMOAFCIN-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.69
Rot. Bonds6

About N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine

N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine (PubChem CID 112639309) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine
PubChem CID112639309
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCC(Cl)C2CC2)n1
InChIInChI=1S/C12H18ClN3O/c1-8(2)17-11-5-6-14-12(16-11)15-7-10(13)9-3-4-9/h5-6,8-10H,3-4,7H2,1-2H3,(H,14,15,16)
InChIKeyXVABAXHMOAFCIN-UHFFFAOYSA-N
XLogP2.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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'}

Analyze N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine (CID 112639309) is N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine is CC(C)Oc1ccnc(NCC(Cl)C2CC2)n1.
What is the InChIKey of N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine?
The InChIKey is XVABAXHMOAFCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(2)17-11-5-6-14-12(16-11)15-7-10(13)9-3-4-9/h5-6,8-10H,3-4,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine?
N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine has a molecular weight of 255.75 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 112639309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).