N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine

C14H16ClN3O2 — CID 115355729

IUPACN-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(Nc2ccccc2C(C)Cl)n1
InChIInChI=1S/C14H16ClN3O2/c1-9(15)10-6-4-5-7-11(10)16-14-17-12(19-2)8-13(18-14)20-3/h4-9H,1-3H3,(H,16,17,18)
InChIKeyMDTUUVHOXLQKEJ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.54
Rot. Bonds5

About N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine

N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine (PubChem CID 115355729) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine
PubChem CID115355729
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC NameN-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine
SMILESCOc1cc(OC)nc(Nc2ccccc2C(C)Cl)n1
InChIInChI=1S/C14H16ClN3O2/c1-9(15)10-6-4-5-7-11(10)16-14-17-12(19-2)8-13(18-14)20-3/h4-9H,1-3H3,(H,16,17,18)
InChIKeyMDTUUVHOXLQKEJ-UHFFFAOYSA-N
XLogP3.54
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-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-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine (CID 115355729) is N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine is COc1cc(OC)nc(Nc2ccccc2C(C)Cl)n1.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine?
The InChIKey is MDTUUVHOXLQKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9(15)10-6-4-5-7-11(10)16-14-17-12(19-2)8-13(18-14)20-3/h4-9H,1-3H3,(H,16,17,18).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine?
N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine has a molecular weight of 293.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-4,6-dimethoxypyrimidin-2-amine is sourced from PubChem (CID 115355729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).