[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

C18H28N4O3 — CID 133132123

IUPAC[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCC[C@]1(O)CCN(C(=O)c2cnc(N3CCCCC3)nc2C)C[C@@H]1O
InChIInChI=1S/C18H28N4O3/c1-3-18(25)7-10-22(12-15(18)23)16(24)14-11-19-17(20-13(14)2)21-8-5-4-6-9-21/h11,15,23,25H,3-10,12H2,1-2H3/t15-,18-/m0/s1
InChIKeyLWSAXVARYIXERT-YJBOKZPZSA-N
MW348.45 g/mol
LogP1.12
Rot. Bonds3

About [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 133132123) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
PubChem CID133132123
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCC[C@]1(O)CCN(C(=O)c2cnc(N3CCCCC3)nc2C)C[C@@H]1O
InChIInChI=1S/C18H28N4O3/c1-3-18(25)7-10-22(12-15(18)23)16(24)14-11-19-17(20-13(14)2)21-8-5-4-6-9-21/h11,15,23,25H,3-10,12H2,1-2H3/t15-,18-/m0/s1
InChIKeyLWSAXVARYIXERT-YJBOKZPZSA-N
XLogP1.12
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 70750730
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 72862751
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56873874
(3S,4S)-4-cyclopropyl-1-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72869164
[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 92626111
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
azepan-1-yl-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959621
[(3S)-3-(3-methoxypropyl)piperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 97152529
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-[(3R)-3-phenoxypyrrolidin-1-yl]methanone
CID 126446397
(5R)-9-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721539
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(furan-3-yl)methanone
CID 70751006
(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[4-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 135144580

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (CID 133132123) is [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is CC[C@]1(O)CCN(C(=O)c2cnc(N3CCCCC3)nc2C)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The InChIKey is LWSAXVARYIXERT-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-18(25)7-10-22(12-15(18)23)16(24)14-11-19-17(20-13(14)2)21-8-5-4-6-9-21/h11,15,23,25H,3-10,12H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 133132123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).