5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

C15H17Cl2N3O — CID 18982854

IUPAC5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc(C(C)Cl)c2Cl)cc1
InChIInChI=1S/C15H17Cl2N3O/c1-10(16)14-13(17)15(20-9-19-14)18-8-7-11-3-5-12(21-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyISNUXXZRMHXXOI-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.09
Rot. Bonds6

About 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine

5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (PubChem CID 18982854) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
PubChem CID18982854
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc(C(C)Cl)c2Cl)cc1
InChIInChI=1S/C15H17Cl2N3O/c1-10(16)14-13(17)15(20-9-19-14)18-8-7-11-3-5-12(21-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20)
InChIKeyISNUXXZRMHXXOI-UHFFFAOYSA-N
XLogP4.09
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-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 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine (CID 18982854) is 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is COc1ccc(CCNc2ncnc(C(C)Cl)c2Cl)cc1.
What is the InChIKey of 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
The InChIKey is ISNUXXZRMHXXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-10(16)14-13(17)15(20-9-19-14)18-8-7-11-3-5-12(21-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine?
5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 326.23 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 18982854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).