N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide

C20H31N5O2 — CID 18135389

IUPACN-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N5O2/c1-15(2)17(23-18(26)16-7-4-3-5-8-16)19(27)24-11-13-25(14-12-24)20-21-9-6-10-22-20/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3,(H,23,26)
InChIKeyGUJHWUWTPSFRRS-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.85
Rot. Bonds5

About N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide

N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide (PubChem CID 18135389) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
PubChem CID18135389
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N5O2/c1-15(2)17(23-18(26)16-7-4-3-5-8-16)19(27)24-11-13-25(14-12-24)20-21-9-6-10-22-20/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3,(H,23,26)
InChIKeyGUJHWUWTPSFRRS-UHFFFAOYSA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
CID 42706002
N-cyclohexyl-1-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60598944
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756
1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]piperidine-4-carboxamide
CID 29439895
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
N-[3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butan-2-yl]cyclohexanecarboxamide
CID 43045241
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclobutanecarboxamide
CID 112994704
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
N-cyclohexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146126
N-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24594846

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide (CID 18135389) is N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide?
The InChIKey is GUJHWUWTPSFRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15(2)17(23-18(26)16-7-4-3-5-8-16)19(27)24-11-13-25(14-12-24)20-21-9-6-10-22-20/h6,9-10,15-17H,3-5,7-8,11-14H2,1-2H3,(H,23,26).
What are the key properties of N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide?
N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide has a molecular weight of 373.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 18135389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).