[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C21H29N5O — CID 112852230

IUPAC[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCCCNc1cc(C(=O)N2CCN(CC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O/c1-3-5-11-22-19-16-18(21(27)26-14-12-25(4-2)13-15-26)23-20(24-19)17-9-7-6-8-10-17/h6-10,16H,3-5,11-15H2,1-2H3,(H,22,23,24)
InChIKeyXCETXHBDSPBQPV-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.13
Rot. Bonds7

About [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 112852230) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID112852230
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCCCNc1cc(C(=O)N2CCN(CC)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O/c1-3-5-11-22-19-16-18(21(27)26-14-12-25(4-2)13-15-26)23-20(24-19)17-9-7-6-8-10-17/h6-10,16H,3-5,11-15H2,1-2H3,(H,22,23,24)
InChIKeyXCETXHBDSPBQPV-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[2-phenyl-6-(propylamino)pyrimidin-4-yl]methanone
CID 112851244
(4-ethylpiperazin-1-yl)-[6-(oxolan-2-ylmethylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853533
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853312
[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 112853813
azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112854359
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109361609
6-(butylamino)-N-(2-morpholin-4-ylethyl)-2-phenylpyrimidine-4-carboxamide
CID 112852227
N-benzyl-6-(butylamino)-N-methyl-2-phenylpyrimidine-4-carboxamide
CID 112852236
(4-ethylpiperazin-1-yl)-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109364994
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
[6-[3-(dimethylamino)propylamino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109366557
[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112852347

Frequently Asked Questions

What is the IUPAC name of [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 112852230) is [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCCCNc1cc(C(=O)N2CCN(CC)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is XCETXHBDSPBQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-5-11-22-19-16-18(21(27)26-14-12-25(4-2)13-15-26)23-20(24-19)17-9-7-6-8-10-17/h6-10,16H,3-5,11-15H2,1-2H3,(H,22,23,24).
What are the key properties of [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 367.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 112852230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).