6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine

C22H18ClFN6O — CID 68646713

IUPAC6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCCOc2ccccc2)c(-c2cncnc2)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H18ClFN6O/c23-17-10-14(6-7-18(17)24)20-19(15-11-26-13-27-12-15)21(30-22(25)29-20)28-8-9-31-16-4-2-1-3-5-16/h1-7,10-13H,8-9H2,(H3,25,28,29,30)
InChIKeyMXOJQLIVIWGGGE-UHFFFAOYSA-N
MW436.88 g/mol
LogP4.47
Rot. Bonds7

About 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine

6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine (PubChem CID 68646713) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
PubChem CID68646713
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC Name6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine
SMILESNc1nc(NCCOc2ccccc2)c(-c2cncnc2)c(-c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H18ClFN6O/c23-17-10-14(6-7-18(17)24)20-19(15-11-26-13-27-12-15)21(30-22(25)29-20)28-8-9-31-16-4-2-1-3-5-16/h1-7,10-13H,8-9H2,(H3,25,28,29,30)
InChIKeyMXOJQLIVIWGGGE-UHFFFAOYSA-N
XLogP4.47
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine (CID 68646713) is 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine is Nc1nc(NCCOc2ccccc2)c(-c2cncnc2)c(-c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
The InChIKey is MXOJQLIVIWGGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c23-17-10-14(6-7-18(17)24)20-19(15-11-26-13-27-12-15)21(30-22(25)29-20)28-8-9-31-16-4-2-1-3-5-16/h1-7,10-13H,8-9H2,(H3,25,28,29,30).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine?
6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine has a molecular weight of 436.88 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-4-N-(2-phenoxyethyl)-5-pyrimidin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 68646713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).