[2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C22H29N5O — CID 109262124

IUPAC[2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCC(C)(C)Nc1ncc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cn1
InChIInChI=1S/C22H29N5O/c1-22(2,3)25-21-23-16-19(17-24-21)20(28)27-14-12-26(13-15-27)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3,(H,23,24,25)/b10-7+
InChIKeyCZGSKOLMADVVJV-JXMROGBWSA-N
MW379.51 g/mol
LogP3.16
Rot. Bonds5

About [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 109262124) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID109262124
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCC(C)(C)Nc1ncc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cn1
InChIInChI=1S/C22H29N5O/c1-22(2,3)25-21-23-16-19(17-24-21)20(28)27-14-12-26(13-15-27)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3,(H,23,24,25)/b10-7+
InChIKeyCZGSKOLMADVVJV-JXMROGBWSA-N
XLogP3.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 109247128
[6-(2-methylpropylamino)-3-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109151821
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
[4-(3-phenylprop-2-enyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 755491
[4-[(Z)-3-phenylprop-2-enyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 2058853
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
N-tert-butyl-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108986110
(1-methylpyrrol-3-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110762690
(2-methyl-1,3-oxazol-5-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 110702218
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
(2,6-dichloro-4-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78768431
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 109262124) is [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is CC(C)(C)Nc1ncc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cn1.
What is the InChIKey of [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is CZGSKOLMADVVJV-JXMROGBWSA-N. The full InChI is InChI=1S/C22H29N5O/c1-22(2,3)25-21-23-16-19(17-24-21)20(28)27-14-12-26(13-15-27)11-7-10-18-8-5-4-6-9-18/h4-10,16-17H,11-15H2,1-3H3,(H,23,24,25)/b10-7+.
What are the key properties of [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 379.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)pyrimidin-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 109262124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).