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

C24H26ClFN4O — CID 70687737

IUPAC4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCCC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H26ClFN4O/c1-17-16-27-24(29-23(17)18-5-10-22(26)21(25)15-18)28-19-6-8-20(9-7-19)31-14-13-30-11-3-2-4-12-30/h5-10,15-16H,2-4,11-14H2,1H3,(H,27,28,29)
InChIKeyFLGYNZOQSVWEIK-UHFFFAOYSA-N
MW440.95 g/mol
LogP5.85
Rot. Bonds7

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

4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 70687737) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID70687737
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(OCCN3CCCCC3)cc2)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H26ClFN4O/c1-17-16-27-24(29-23(17)18-5-10-22(26)21(25)15-18)28-19-6-8-20(9-7-19)31-14-13-30-11-3-2-4-12-30/h5-10,15-16H,2-4,11-14H2,1H3,(H,27,28,29)
InChIKeyFLGYNZOQSVWEIK-UHFFFAOYSA-N
XLogP5.85
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.85
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-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine (CID 70687737) is 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine is Cc1cnc(Nc2ccc(OCCN3CCCCC3)cc2)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is FLGYNZOQSVWEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c1-17-16-27-24(29-23(17)18-5-10-22(26)21(25)15-18)28-19-6-8-20(9-7-19)31-14-13-30-11-3-2-4-12-30/h5-10,15-16H,2-4,11-14H2,1H3,(H,27,28,29).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
4-(3-chloro-4-fluorophenyl)-5-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 440.95 g/mol, XLogP of 5.85, 7 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-(2-piperidin-1-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 70687737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).