2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide

C21H30N4O — CID 94100426

IUPAC2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H30N4O/c26-19(13-21-10-15-7-16(11-21)9-17(8-15)12-21)24-18-3-1-6-25(14-18)20-22-4-2-5-23-20/h2,4-5,15-18H,1,3,6-14H2,(H,24,26)/t15?,16?,17?,18-,21?/m0/s1
InChIKeyHBBPYCCYMLFNNX-QQABJKMWSA-N
MW354.50 g/mol
LogP3.17
Rot. Bonds4

About 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide

2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide (PubChem CID 94100426) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
PubChem CID94100426
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C21H30N4O/c26-19(13-21-10-15-7-16(11-21)9-17(8-15)12-21)24-18-3-1-6-25(14-18)20-22-4-2-5-23-20/h2,4-5,15-18H,1,3,6-14H2,(H,24,26)/t15?,16?,17?,18-,21?/m0/s1
InChIKeyHBBPYCCYMLFNNX-QQABJKMWSA-N
XLogP3.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Adatanserin
CID 130918
Adatanserin Hydrochloride
CID 183784
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide;dihydrochloride
CID 9803386
N-pyrimidin-2-yladamantane-1-carboxamide
CID 331249
N-adamantanyl(4-pyrimidin-2-ylpiperazinyl)carboxamide
CID 4920968
N-1-adamantyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 10548087
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
CID 18995773
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
CID 18995777
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid cycloheptylamide
CID 3223374
N-[2-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10501003
N-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 10596147
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione
CID 12840712

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide (CID 94100426) is 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)N[C@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide?
The InChIKey is HBBPYCCYMLFNNX-QQABJKMWSA-N. The full InChI is InChI=1S/C21H30N4O/c26-19(13-21-10-15-7-16(11-21)9-17(8-15)12-21)24-18-3-1-6-25(14-18)20-22-4-2-5-23-20/h2,4-5,15-18H,1,3,6-14H2,(H,24,26)/t15?,16?,17?,18-,21?/m0/s1.
What are the key properties of 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide?
2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide has a molecular weight of 354.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]acetamide is sourced from PubChem (CID 94100426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).