4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine

C22H23ClN4O — CID 112884418

IUPAC4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine
SMILESClc1ccc(COc2ccc(Nc3ccnc(NC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C22H23ClN4O/c23-17-7-5-16(6-8-17)15-28-20-11-9-19(10-12-20)25-21-13-14-24-22(27-21)26-18-3-1-2-4-18/h5-14,18H,1-4,15H2,(H2,24,25,26,27)
InChIKeyWFOFUQSIPCKASB-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.81
Rot. Bonds7

About 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine

4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine (PubChem CID 112884418) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine
PubChem CID112884418
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine
SMILESClc1ccc(COc2ccc(Nc3ccnc(NC4CCCC4)n3)cc2)cc1
InChIInChI=1S/C22H23ClN4O/c23-17-7-5-16(6-8-17)15-28-20-11-9-19(10-12-20)25-21-13-14-24-22(27-21)26-18-3-1-2-4-18/h5-14,18H,1-4,15H2,(H2,24,25,26,27)
InChIKeyWFOFUQSIPCKASB-UHFFFAOYSA-N
XLogP5.81
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine (CID 112884418) is 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine is Clc1ccc(COc2ccc(Nc3ccnc(NC4CCCC4)n3)cc2)cc1.
What is the InChIKey of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine?
The InChIKey is WFOFUQSIPCKASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-17-7-5-16(6-8-17)15-28-20-11-9-19(10-12-20)25-21-13-14-24-22(27-21)26-18-3-1-2-4-18/h5-14,18H,1-4,15H2,(H2,24,25,26,27).
What are the key properties of 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine?
4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine has a molecular weight of 394.91 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-N-cyclopentylpyrimidine-2,4-diamine is sourced from PubChem (CID 112884418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).