(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone

C21H29N5O — CID 109309440

IUPAC(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
SMILESCC(C)CCNc1nccc(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H29N5O/c1-17(2)8-10-22-21-23-11-9-19(24-21)20(27)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-7,9,11,17H,8,10,12-16H2,1-2H3,(H,22,23,24)
InChIKeyHYLCPPLKOHZLSA-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.89
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone (PubChem CID 109309440) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
PubChem CID109309440
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
SMILESCC(C)CCNc1nccc(C(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H29N5O/c1-17(2)8-10-22-21-23-11-9-19(24-21)20(27)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-7,9,11,17H,8,10,12-16H2,1-2H3,(H,22,23,24)
InChIKeyHYLCPPLKOHZLSA-UHFFFAOYSA-N
XLogP2.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302252
[2-(3-methylbutylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310655
ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310281
(4-benzylpiperazin-1-yl)-[6-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109159553
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109296759
2-(3-methylbutylamino)-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109307886
(4-benzylpiperazin-1-yl)-[5-(3-methylbutylamino)-3-pyridinyl]methanone
CID 109237466
(4-benzylpiperazin-1-yl)-[4-(butan-2-ylamino)-2-pyridinyl]methanone
CID 109203469
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109311178
(4-ethylpiperazin-1-yl)-[2-(2-methoxyethylamino)pyrimidin-4-yl]methanone
CID 109299609
[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109296370

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone (CID 109309440) is (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone is CC(C)CCNc1nccc(C(=O)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
The InChIKey is HYLCPPLKOHZLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17(2)8-10-22-21-23-11-9-19(24-21)20(27)26-14-12-25(13-15-26)16-18-6-4-3-5-7-18/h3-7,9,11,17H,8,10,12-16H2,1-2H3,(H,22,23,24).
What are the key properties of (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone has a molecular weight of 367.50 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109309440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).