4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine

C18H17ClFN5 — CID 112904136

IUPAC4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H17ClFN5/c1-25(2)14-6-3-12(4-7-14)23-18-21-10-9-17(24-18)22-13-5-8-16(20)15(19)11-13/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyDLRWBPCSIRTKNW-UHFFFAOYSA-N
MW357.82 g/mol
LogP4.82
Rot. Bonds5

About 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine

4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 112904136) has the molecular formula C18H17ClFN5 and a molecular weight of 357.82 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
PubChem CID112904136
Molecular FormulaC18H17ClFN5
Molecular Weight357.82 g/mol
Exact Mass357.12
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
SMILESCN(C)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C18H17ClFN5/c1-25(2)14-6-3-12(4-7-14)23-18-21-10-9-17(24-18)22-13-5-8-16(20)15(19)11-13/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyDLRWBPCSIRTKNW-UHFFFAOYSA-N
XLogP4.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine 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 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine (CID 112904136) is 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine is CN(C)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DLRWBPCSIRTKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5/c1-25(2)14-6-3-12(4-7-14)23-18-21-10-9-17(24-18)22-13-5-8-16(20)15(19)11-13/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine?
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 357.82 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112904136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).