4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

C25H28FN3O2 — CID 45166121

IUPAC4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
SMILESCOc1cccc(CN2CCCC(c3nc(C)ncc3-c3ccc(F)cc3)C2)c1OC
InChIInChI=1S/C25H28FN3O2/c1-17-27-14-22(18-9-11-21(26)12-10-18)24(28-17)19-7-5-13-29(15-19)16-20-6-4-8-23(30-2)25(20)31-3/h4,6,8-12,14,19H,5,7,13,15-16H2,1-3H3
InChIKeyCMHYIGGSTOLLKE-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.99
Rot. Bonds6

About 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine (PubChem CID 45166121) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine.

Molecular Properties

Compound Name4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
PubChem CID45166121
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
SMILESCOc1cccc(CN2CCCC(c3nc(C)ncc3-c3ccc(F)cc3)C2)c1OC
InChIInChI=1S/C25H28FN3O2/c1-17-27-14-22(18-9-11-21(26)12-10-18)24(28-17)19-7-5-13-29(15-19)16-20-6-4-8-23(30-2)25(20)31-3/h4,6,8-12,14,19H,5,7,13,15-16H2,1-3H3
InChIKeyCMHYIGGSTOLLKE-UHFFFAOYSA-N
XLogP4.99
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine?
The IUPAC name of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine (CID 45166121) is 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine.
What is the SMILES notation for 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine?
The canonical SMILES for 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine is COc1cccc(CN2CCCC(c3nc(C)ncc3-c3ccc(F)cc3)C2)c1OC.
What is the InChIKey of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine?
The InChIKey is CMHYIGGSTOLLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-17-27-14-22(18-9-11-21(26)12-10-18)24(28-17)19-7-5-13-29(15-19)16-20-6-4-8-23(30-2)25(20)31-3/h4,6,8-12,14,19H,5,7,13,15-16H2,1-3H3.
What are the key properties of 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine?
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine has a molecular weight of 421.52 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine is sourced from PubChem (CID 45166121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).