2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone

C19H30N4O — CID 90650761

IUPAC2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1nccc(C2CCN(C(=O)CN3CCCCCCC3)CC2)n1
InChIInChI=1S/C19H30N4O/c1-16-20-10-7-18(21-16)17-8-13-23(14-9-17)19(24)15-22-11-5-3-2-4-6-12-22/h7,10,17H,2-6,8-9,11-15H2,1H3
InChIKeyHMOGPAKSBNFDSA-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.76
Rot. Bonds3

About 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 90650761) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID90650761
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1nccc(C2CCN(C(=O)CN3CCCCCCC3)CC2)n1
InChIInChI=1S/C19H30N4O/c1-16-20-10-7-18(21-16)17-8-13-23(14-9-17)19(24)15-22-11-5-3-2-4-6-12-22/h7,10,17H,2-6,8-9,11-15H2,1H3
InChIKeyHMOGPAKSBNFDSA-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[(3R)-3-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 95730626
2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide
CID 110250261
4-(2-methylpyrimidin-4-yl)-N-[(2R)-2-piperidin-1-ylbutyl]piperidine-1-carboxamide
CID 125442702
2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 127246548
4-(4-methoxyphenyl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 118775678
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
cyclobutyl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110253739
5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-prop-2-enylpiperidin-2-one
CID 90653707
4-(2-methylpyrimidin-4-yl)cyclohexan-1-ol
CID 139330455
[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 95828534
N-(6-methylheptan-2-yl)-4-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 122567299
2-(1-hydroxycyclohexyl)-1-[3-(2-methylpyrimidin-4-yl)azetidin-1-yl]ethanone
CID 175655827

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 90650761) is 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone is Cc1nccc(C2CCN(C(=O)CN3CCCCCCC3)CC2)n1.
What is the InChIKey of 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is HMOGPAKSBNFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-16-20-10-7-18(21-16)17-8-13-23(14-9-17)19(24)15-22-11-5-3-2-4-6-12-22/h7,10,17H,2-6,8-9,11-15H2,1H3.
What are the key properties of 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 330.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90650761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).