4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine

C30H32N4O2 — CID 45166129

IUPAC4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1ccc(OC)c(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1
InChIInChI=1S/C30H32N4O2/c1-21-7-4-5-9-26(21)27-18-32-30(22-12-14-31-15-13-22)33-29(27)23-8-6-16-34(19-23)20-24-17-25(35-2)10-11-28(24)36-3/h4-5,7,9-15,17-18,23H,6,8,16,19-20H2,1-3H3
InChIKeyKLVCDZGASYFDFL-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.91
Rot. Bonds7

About 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine

4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (PubChem CID 45166129) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
PubChem CID45166129
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
SMILESCOc1ccc(OC)c(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1
InChIInChI=1S/C30H32N4O2/c1-21-7-4-5-9-26(21)27-18-32-30(22-12-14-31-15-13-22)33-29(27)23-8-6-16-34(19-23)20-24-17-25(35-2)10-11-28(24)36-3/h4-5,7,9-15,17-18,23H,6,8,16,19-20H2,1-3H3
InChIKeyKLVCDZGASYFDFL-UHFFFAOYSA-N
XLogP5.91
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine (CID 45166129) is 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is COc1ccc(OC)c(CN2CCCC(c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1.
What is the InChIKey of 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
The InChIKey is KLVCDZGASYFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-21-7-4-5-9-26(21)27-18-32-30(22-12-14-31-15-13-22)33-29(27)23-8-6-16-34(19-23)20-24-17-25(35-2)10-11-28(24)36-3/h4-5,7,9-15,17-18,23H,6,8,16,19-20H2,1-3H3.
What are the key properties of 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine?
4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine has a molecular weight of 480.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 45166129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).