N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine

C15H18ClN3O — CID 66327620

IUPACN-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(NC(CCl)c2ccccc2)c1C
InChIInChI=1S/C15H18ClN3O/c1-3-20-15-11(2)14(17-10-18-15)19-13(9-16)12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyIFWLQDCOCUIPKP-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.58
Rot. Bonds6

About N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine

N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine (PubChem CID 66327620) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine
PubChem CID66327620
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine
SMILESCCOc1ncnc(NC(CCl)c2ccccc2)c1C
InChIInChI=1S/C15H18ClN3O/c1-3-20-15-11(2)14(17-10-18-15)19-13(9-16)12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,17,18,19)
InChIKeyIFWLQDCOCUIPKP-UHFFFAOYSA-N
XLogP3.58
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-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-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
The IUPAC name of N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine (CID 66327620) is N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine is CCOc1ncnc(NC(CCl)c2ccccc2)c1C.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
The InChIKey is IFWLQDCOCUIPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-20-15-11(2)14(17-10-18-15)19-13(9-16)12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,17,18,19).
What are the key properties of N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine?
N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine has a molecular weight of 291.78 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-6-ethoxy-5-methylpyrimidin-4-amine is sourced from PubChem (CID 66327620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).