4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

C23H25ClFN5O — CID 70687738

IUPAC4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H25ClFN5O/c1-16-14-26-23(28-22(16)31-19-7-8-21(25)20(24)13-19)27-18-5-3-17(4-6-18)15-30-11-9-29(2)10-12-30/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyZORVXMXEAAELIE-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.86
Rot. Bonds6

About 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine

4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 70687738) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
PubChem CID70687738
Molecular FormulaC23H25ClFN5O
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC Name4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H25ClFN5O/c1-16-14-26-23(28-22(16)31-19-7-8-21(25)20(24)13-19)27-18-5-3-17(4-6-18)15-30-11-9-29(2)10-12-30/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyZORVXMXEAAELIE-UHFFFAOYSA-N
XLogP4.86
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (CID 70687738) is 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is ZORVXMXEAAELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c1-16-14-26-23(28-22(16)31-19-7-8-21(25)20(24)13-19)27-18-5-3-17(4-6-18)15-30-11-9-29(2)10-12-30/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 441.94 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenoxy)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 70687738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).