1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one

C30H30N4O2 — CID 42482790

IUPAC1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESCc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCOc2ccccc2)CC1
InChIInChI=1S/C30H30N4O2/c1-22-8-5-6-12-26(22)27-21-32-30(24-9-7-16-31-20-24)33-29(27)23-13-17-34(18-14-23)28(35)15-19-36-25-10-3-2-4-11-25/h2-12,16,20-21,23H,13-15,17-19H2,1H3
InChIKeyZQDUFWCNHQQWQJ-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.69
Rot. Bonds7

About 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one

1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 42482790) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one
PubChem CID42482790
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one
SMILESCc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCOc2ccccc2)CC1
InChIInChI=1S/C30H30N4O2/c1-22-8-5-6-12-26(22)27-21-32-30(24-9-7-16-31-20-24)33-29(27)23-13-17-34(18-14-23)28(35)15-19-36-25-10-3-2-4-11-25/h2-12,16,20-21,23H,13-15,17-19H2,1H3
InChIKeyZQDUFWCNHQQWQJ-UHFFFAOYSA-N
XLogP5.69
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
CID 42212179
1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 26321904
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 26403527
1-[4-[6-(dimethylamino)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 92606944
1-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-phenoxypropan-1-one
CID 110289906
1-(3-phenoxypropanoyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856174
ethyl 4-[3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 45216418
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 125024614
2-methyl-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 39512486
cyclohexen-1-yl-[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 45220263
1-(3-phenoxypropanoyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 55860208
3-[1-(3-phenoxypropanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 42516784

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one (CID 42482790) is 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one is Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is ZQDUFWCNHQQWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-22-8-5-6-12-26(22)27-21-32-30(24-9-7-16-31-20-24)33-29(27)23-13-17-34(18-14-23)28(35)15-19-36-25-10-3-2-4-11-25/h2-12,16,20-21,23H,13-15,17-19H2,1H3.
What are the key properties of 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one?
1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 478.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-methylphenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 42482790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).