[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone

C23H33N5O2 — CID 122351757

IUPAC[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3cc(NCC)nc(C)n3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-4-6-7-16-30-20-10-8-19(9-11-20)23(29)28-14-12-27(13-15-28)22-17-21(24-5-2)25-18(3)26-22/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,25,26)
InChIKeyVXXJXRUUYSHARN-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.75
Rot. Bonds9

About [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone

[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (PubChem CID 122351757) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
PubChem CID122351757
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3cc(NCC)nc(C)n3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-4-6-7-16-30-20-10-8-19(9-11-20)23(29)28-14-12-27(13-15-28)22-17-21(24-5-2)25-18(3)26-22/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,25,26)
InChIKeyVXXJXRUUYSHARN-UHFFFAOYSA-N
XLogP3.75
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122346184
(4-butoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748457
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338042
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122333341
[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122333584
4-[6-(ethylamino)-2-methylpyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 50944540
[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338798
ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112875252
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 122351605
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 122351707
(4-hexoxyphenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753270
cyclopropyl-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351619

Frequently Asked Questions

What is the IUPAC name of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The IUPAC name of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (CID 122351757) is [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.
What is the SMILES notation for [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The canonical SMILES for [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)N2CCN(c3cc(NCC)nc(C)n3)CC2)cc1.
What is the InChIKey of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The InChIKey is VXXJXRUUYSHARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-6-7-16-30-20-10-8-19(9-11-20)23(29)28-14-12-27(13-15-28)22-17-21(24-5-2)25-18(3)26-22/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,25,26).
What are the key properties of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone has a molecular weight of 411.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 122351757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).