(4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone

C23H30N4O2 — CID 46954655

IUPAC(4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone
SMILESCCc1nc(N2CCCC2)ncc1C(=O)N1CCC(O)(c2cccc(C)c2)CC1
InChIInChI=1S/C23H30N4O2/c1-3-20-19(16-24-22(25-20)27-11-4-5-12-27)21(28)26-13-9-23(29,10-14-26)18-8-6-7-17(2)15-18/h6-8,15-16,29H,3-5,9-14H2,1-2H3
InChIKeyKHRNCTMSKPUWNG-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.07
Rot. Bonds4

About (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone

(4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone (PubChem CID 46954655) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone
PubChem CID46954655
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone
SMILESCCc1nc(N2CCCC2)ncc1C(=O)N1CCC(O)(c2cccc(C)c2)CC1
InChIInChI=1S/C23H30N4O2/c1-3-20-19(16-24-22(25-20)27-11-4-5-12-27)21(28)26-13-9-23(29,10-14-26)18-8-6-7-17(2)15-18/h6-8,15-16,29H,3-5,9-14H2,1-2H3
InChIKeyKHRNCTMSKPUWNG-UHFFFAOYSA-N
XLogP3.07
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 92626111
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20959527
1-ethyl-4-(3-methylphenyl)piperidin-4-ol
CID 60894273
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56873874
1-[4-[2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 42670767
[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 133132123
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
(5R)-9-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721539
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 72862751
2-(3-methylphenyl)-4-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 42669959
3-chloro-5-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-4-(3-methylanilino)pyridine-2-sulfonamide
CID 118412552
[4-[ethyl(methyl)amino]-2-(3-methylphenyl)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 42821172

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone?
The IUPAC name of (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone (CID 46954655) is (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone is CCc1nc(N2CCCC2)ncc1C(=O)N1CCC(O)(c2cccc(C)c2)CC1.
What is the InChIKey of (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone?
The InChIKey is KHRNCTMSKPUWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-20-19(16-24-22(25-20)27-11-4-5-12-27)21(28)26-13-9-23(29,10-14-26)18-8-6-7-17(2)15-18/h6-8,15-16,29H,3-5,9-14H2,1-2H3.
What are the key properties of (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone?
(4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone has a molecular weight of 394.52 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 46954655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).