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

C23H25ClFN5 — CID 66576708

IUPAC4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H25ClFN5/c1-16-14-26-23(28-22(16)18-5-8-21(25)20(24)13-18)27-19-6-3-17(4-7-19)15-30-11-9-29(2)10-12-30/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyFPEITGWNNSCNRY-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.74
Rot. Bonds5

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

4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (PubChem CID 66576708) has the molecular formula C23H25ClFN5 and a molecular weight of 425.94 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
PubChem CID66576708
Molecular FormulaC23H25ClFN5
Molecular Weight425.94 g/mol
Exact Mass425.18
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H25ClFN5/c1-16-14-26-23(28-22(16)18-5-8-21(25)20(24)13-18)27-19-6-3-17(4-7-19)15-30-11-9-29(2)10-12-30/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyFPEITGWNNSCNRY-UHFFFAOYSA-N
XLogP4.74
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine (CID 66576708) is 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
The InChIKey is FPEITGWNNSCNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5/c1-16-14-26-23(28-22(16)18-5-8-21(25)20(24)13-18)27-19-6-3-17(4-7-19)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-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine?
4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine has a molecular weight of 425.94 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 66576708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).