tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate

C27H37N5O4 — CID 25103602

IUPACtert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(OCC4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)CC1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)36-26(34)32-11-9-20(10-12-32)19-35-25-28-17-23(18-29-25)21-5-7-22(8-6-21)24(33)31-15-13-30(4)14-16-31/h5-8,17-18,20H,9-16,19H2,1-4H3
InChIKeyJPGWKZXVKTYNLS-UHFFFAOYSA-N
MW495.62 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 25103602) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID25103602
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Nametert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)c2ccc(-c3cnc(OCC4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)CC1
InChIInChI=1S/C27H37N5O4/c1-27(2,3)36-26(34)32-11-9-20(10-12-32)19-35-25-28-17-23(18-29-25)21-5-7-22(8-6-21)24(33)31-15-13-30(4)14-16-31/h5-8,17-18,20H,9-16,19H2,1-4H3
InChIKeyJPGWKZXVKTYNLS-UHFFFAOYSA-N
XLogP3.56
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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
[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
[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-Pyrimidin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15951121
[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-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 25103602) is tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate is CN1CCN(C(=O)c2ccc(-c3cnc(OCC4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is JPGWKZXVKTYNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-27(2,3)36-26(34)32-11-9-20(10-12-32)19-35-25-28-17-23(18-29-25)21-5-7-22(8-6-21)24(33)31-15-13-30(4)14-16-31/h5-8,17-18,20H,9-16,19H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 25103602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).