tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate

C21H26N4O3 — CID 158505508

IUPACtert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C21H26N4O3/c1-15-5-7-16(8-6-15)18(26)17-13-22-19(23-14-17)24-9-11-25(12-10-24)20(27)28-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyOJZPUJZXNHELGG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.07
Rot. Bonds3

About tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 158505508) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID158505508
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1
InChIInChI=1S/C21H26N4O3/c1-15-5-7-16(8-6-15)18(26)17-13-22-19(23-14-17)24-9-11-25(12-10-24)20(27)28-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyOJZPUJZXNHELGG-UHFFFAOYSA-N
XLogP3.07
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-Amino-5-(2-methylbenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic Acid Ethyl Ester
CID 10045499
4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700
1-(4-Fluorophenyl)-4-(4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl)butan-1-one
CID 131695
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-one
CID 10827788
N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
[4-(4-Fluorophenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950502
(3-Methyl-4-pyrimidin-2-ylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 15950504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 158505508) is tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate is Cc1ccc(C(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)cc1.
What is the InChIKey of tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is OJZPUJZXNHELGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-5-7-16(8-6-15)18(26)17-13-22-19(23-14-17)24-9-11-25(12-10-24)20(27)28-21(2,3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-methylbenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158505508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).