N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

C18H29N5O — CID 8542887

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O/c1-14-5-3-6-16(15(14)2)21-17(24)13-22-9-11-23(12-10-22)18-19-7-4-8-20-18/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3,(H,21,24)/t14-,15+,16+/m1/s1
InChIKeyMPZNXFDZNIJWCM-PMPSAXMXSA-N
MW331.46 g/mol
LogP1.54
Rot. Bonds4

About N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (PubChem CID 8542887) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
PubChem CID8542887
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O/c1-14-5-3-6-16(15(14)2)21-17(24)13-22-9-11-23(12-10-22)18-19-7-4-8-20-18/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3,(H,21,24)/t14-,15+,16+/m1/s1
InChIKeyMPZNXFDZNIJWCM-PMPSAXMXSA-N
XLogP1.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 11929363
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750819
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150875
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11930166
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 45281379
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 30724296
2-(4-methylpiperazin-1-yl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 140936797
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930213
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930160
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 11930158

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide (CID 8542887) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is MPZNXFDZNIJWCM-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14-5-3-6-16(15(14)2)21-17(24)13-22-9-11-23(12-10-22)18-19-7-4-8-20-18/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3,(H,21,24)/t14-,15+,16+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 331.46 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 8542887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).