[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H27N5O — CID 59768517

IUPAC[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)NCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H27N5O/c1-20(2,3)23-15-16-5-7-17(8-6-16)18(26)24-11-13-25(14-12-24)19-21-9-4-10-22-19/h4-10,23H,11-15H2,1-3H3
InChIKeyWTXNWPZUSGDTCL-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.33
Rot. Bonds4

About [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 59768517) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID59768517
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)NCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C20H27N5O/c1-20(2,3)23-15-16-5-7-17(8-6-16)18(26)24-11-13-25(14-12-24)19-21-9-4-10-22-19/h4-10,23H,11-15H2,1-3H3
InChIKeyWTXNWPZUSGDTCL-UHFFFAOYSA-N
XLogP2.33
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(tert-butylamino)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 59768410
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205148
[2-(tert-butylamino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109262256
(4-butan-2-ylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761276
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9243250
[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109304475
[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109188753
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
[2-(pyridin-2-ylmethylamino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109258694
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851

Frequently Asked Questions

What is the IUPAC name of [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 59768517) is [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)(C)NCc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is WTXNWPZUSGDTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-20(2,3)23-15-16-5-7-17(8-6-16)18(26)24-11-13-25(14-12-24)19-21-9-4-10-22-19/h4-10,23H,11-15H2,1-3H3.
What are the key properties of [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 353.47 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(tert-butylamino)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59768517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).