tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate

C25H32N4O4 — CID 118300929

IUPACtert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCOc1ncc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)33-24(31)28-13-11-21(12-14-28)29(20-9-10-20)22(30)18-7-5-17(6-8-18)19-15-26-23(32-4)27-16-19/h5-8,15-16,20-21H,9-14H2,1-4H3
InChIKeyMXYRHWLDNGEVGA-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 118300929) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID118300929
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Nametert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCOc1ncc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)33-24(31)28-13-11-21(12-14-28)29(20-9-10-20)22(30)18-7-5-17(6-8-18)19-15-26-23(32-4)27-16-19/h5-8,15-16,20-21H,9-14H2,1-4H3
InChIKeyMXYRHWLDNGEVGA-UHFFFAOYSA-N
XLogP4.16
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate 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

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
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
N-(4-(pyrimidin-5-yl)benzyl)-N-(2-(dibutylamino)ethyl)-4-pentylbenzamide
CID 11785613
(3-Methyl-4-pyrimidin-2-ylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 15950504
[4-(4-Methylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950714
[4-(4-Ethylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950791
[4-(4-Methylpyrimidin-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 15950792
[4-(2-Methylphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15951124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate (CID 118300929) is tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate is COc1ncc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cn1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is MXYRHWLDNGEVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-25(2,3)33-24(31)28-13-11-21(12-14-28)29(20-9-10-20)22(30)18-7-5-17(6-8-18)19-15-26-23(32-4)27-16-19/h5-8,15-16,20-21H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[4-(2-methoxypyrimidin-5-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118300929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).