4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine

C30H32N4O2 — CID 29151200

IUPAC4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
SMILESCCOc1cc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)ccc1OC
InChIInChI=1S/C30H32N4O2/c1-3-36-28-18-22(11-12-27(28)35-2)20-34-17-7-10-25(21-34)29-26(23-8-5-4-6-9-23)19-32-30(33-29)24-13-15-31-16-14-24/h4-6,8-9,11-16,18-19,25H,3,7,10,17,20-21H2,1-2H3/t25-/m0/s1
InChIKeyUKJAHWDQKHJYSV-VWLOTQADSA-N
MW480.61 g/mol
LogP5.99
Rot. Bonds8

About 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine

4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine (PubChem CID 29151200) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
PubChem CID29151200
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
SMILESCCOc1cc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)ccc1OC
InChIInChI=1S/C30H32N4O2/c1-3-36-28-18-22(11-12-27(28)35-2)20-34-17-7-10-25(21-34)29-26(23-8-5-4-6-9-23)19-32-30(33-29)24-13-15-31-16-14-24/h4-6,8-9,11-16,18-19,25H,3,7,10,17,20-21H2,1-2H3/t25-/m0/s1
InChIKeyUKJAHWDQKHJYSV-VWLOTQADSA-N
XLogP5.99
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(furan-3-ylmethyl)piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 45167284
4-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 26344939
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45210901
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45184772
2-methyl-5-pyridin-4-yl-4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine
CID 110213955
4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 45208935
5-methoxy-2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 45209028
2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 45247230
4-[(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735250
4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807
1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
CID 45173407
4-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]-2-methyl-5-pyridin-4-ylpyrimidine
CID 110213966

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine?
The IUPAC name of 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine (CID 29151200) is 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine is CCOc1cc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)ccc1OC.
What is the InChIKey of 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine?
The InChIKey is UKJAHWDQKHJYSV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-3-36-28-18-22(11-12-27(28)35-2)20-34-17-7-10-25(21-34)29-26(23-8-5-4-6-9-23)19-32-30(33-29)24-13-15-31-16-14-24/h4-6,8-9,11-16,18-19,25H,3,7,10,17,20-21H2,1-2H3/t25-/m0/s1.
What are the key properties of 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine?
4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine has a molecular weight of 480.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 29151200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).