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

C18H29N5O3 — CID 110414756

IUPACtert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O3/c1-13(2)14(21-17(25)26-18(3,4)5)15(24)22-9-11-23(12-10-22)16-19-7-6-8-20-16/h6-8,13-14H,9-12H2,1-5H3,(H,21,25)
InChIKeyXKXBCJIMOJXYAL-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.67
Rot. Bonds4

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

tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate (PubChem CID 110414756) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
PubChem CID110414756
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nametert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H29N5O3/c1-13(2)14(21-17(25)26-18(3,4)5)15(24)22-9-11-23(12-10-22)16-19-7-6-8-20-16/h6-8,13-14H,9-12H2,1-5H3,(H,21,25)
InChIKeyXKXBCJIMOJXYAL-UHFFFAOYSA-N
XLogP1.67
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
CID 57169179
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
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-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexanecarboxamide
CID 18135389
tert-butyl N-[(2R)-1-oxo-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-yl]carbamate
CID 171493245
tert-butyl N-[(2S)-1-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90803087
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-[4-(2-quinolin-4-ylsulfanylacetyl)phenyl]piperazin-1-yl]butan-2-yl]carbamate
CID 54240677
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
tert-butyl N-[(2S)-1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 26384928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate (CID 110414756) is tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
The InChIKey is XKXBCJIMOJXYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-13(2)14(21-17(25)26-18(3,4)5)15(24)22-9-11-23(12-10-22)16-19-7-6-8-20-16/h6-8,13-14H,9-12H2,1-5H3,(H,21,25).
What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 110414756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).