5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine

C27H32FN3 — CID 162052506

IUPAC5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine
SMILESCc1cccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)c1
InChIInChI=1S/C27H32FN3/c1-20-5-2-6-22(17-20)8-4-10-26-30-19-25(28)27(31-26)24-9-3-7-23(18-24)12-11-21-13-15-29-16-14-21/h2-3,5-7,9,17-19,21,29H,4,8,10-16H2,1H3
InChIKeyYGJUVVMJTYUCSP-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.70
Rot. Bonds8

About 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine

5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine (PubChem CID 162052506) has the molecular formula C27H32FN3 and a molecular weight of 417.57 g/mol. Its IUPAC name is 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine
PubChem CID162052506
Molecular FormulaC27H32FN3
Molecular Weight417.57 g/mol
Exact Mass417.26
IUPAC Name5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine
SMILESCc1cccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)c1
InChIInChI=1S/C27H32FN3/c1-20-5-2-6-22(17-20)8-4-10-26-30-19-25(28)27(31-26)24-9-3-7-23(18-24)12-11-21-13-15-29-16-14-21/h2-3,5-7,9,17-19,21,29H,4,8,10-16H2,1H3
InChIKeyYGJUVVMJTYUCSP-UHFFFAOYSA-N
XLogP5.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine?
The IUPAC name of 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine (CID 162052506) is 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine is Cc1cccc(CCCc2ncc(F)c(-c3cccc(CCC4CCNCC4)c3)n2)c1.
What is the InChIKey of 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine?
The InChIKey is YGJUVVMJTYUCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3/c1-20-5-2-6-22(17-20)8-4-10-26-30-19-25(28)27(31-26)24-9-3-7-23(18-24)12-11-21-13-15-29-16-14-21/h2-3,5-7,9,17-19,21,29H,4,8,10-16H2,1H3.
What are the key properties of 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine?
5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine has a molecular weight of 417.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(3-methylphenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine is sourced from PubChem (CID 162052506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).