[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone

C28H29N5O — CID 45193214

IUPAC[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCc1ncc(Cc2ccccc2)c(C2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)n1
InChIInChI=1S/C28H29N5O/c1-21-29-18-26(16-22-8-3-2-4-9-22)27(31-21)25-12-6-14-32(20-25)28(34)24-11-5-10-23(17-24)19-33-15-7-13-30-33/h2-5,7-11,13,15,17-18,25H,6,12,14,16,19-20H2,1H3
InChIKeyZGZKQPMWKPQNIW-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.64
Rot. Bonds6

About [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone

[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 45193214) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
PubChem CID45193214
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCc1ncc(Cc2ccccc2)c(C2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)n1
InChIInChI=1S/C28H29N5O/c1-21-29-18-26(16-22-8-3-2-4-9-22)27(31-21)25-12-6-14-32(20-25)28(34)24-11-5-10-23(17-24)19-33-15-7-13-30-33/h2-5,7-11,13,15,17-18,25H,6,12,14,16,19-20H2,1H3
InChIKeyZGZKQPMWKPQNIW-UHFFFAOYSA-N
XLogP4.64
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 42189833
[(3R)-3-(6-benzyl-2-pyridinyl)piperidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
CID 124985921
[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97282581
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[(3S)-3-(6-benzyl-2-pyridinyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95809449
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 70775196
[(3R)-3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-[3-[(2-methylimidazol-1-yl)methyl]phenyl]methanone
CID 129454658
3-[6-[(3S)-1-[2-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]-2-pyridinyl]benzamide
CID 124953056
3-[6-[1-[2-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl]-2-pyridinyl]benzamide
CID 110151582

Frequently Asked Questions

What is the IUPAC name of [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone (CID 45193214) is [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone is Cc1ncc(Cc2ccccc2)c(C2CCCN(C(=O)c3cccc(Cn4cccn4)c3)C2)n1.
What is the InChIKey of [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is ZGZKQPMWKPQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-21-29-18-26(16-22-8-3-2-4-9-22)27(31-21)25-12-6-14-32(20-25)28(34)24-11-5-10-23(17-24)19-33-15-7-13-30-33/h2-5,7-11,13,15,17-18,25H,6,12,14,16,19-20H2,1H3.
What are the key properties of [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 451.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 45193214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).