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

C23H33N5O2 — CID 122346184

IUPAC[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3nc(C)cc(NCC)n3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-4-6-7-16-30-20-10-8-19(9-11-20)22(29)27-12-14-28(15-13-27)23-25-18(3)17-21(26-23)24-5-2/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,25,26)
InChIKeyQAXBCHKHIDGQTH-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.75
Rot. Bonds9

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

[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (PubChem CID 122346184) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
PubChem CID122346184
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3nc(C)cc(NCC)n3)CC2)cc1
InChIInChI=1S/C23H33N5O2/c1-4-6-7-16-30-20-10-8-19(9-11-20)22(29)27-12-14-28(15-13-27)23-25-18(3)17-21(26-23)24-5-2/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,25,26)
InChIKeyQAXBCHKHIDGQTH-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-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122351757
[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-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122346193
(3,5-dimethylphenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566483
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 122346111
(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566462
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031744
(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346104
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166
(4-butoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748457

Frequently Asked Questions

What is the IUPAC name of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The IUPAC name of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (CID 122346184) is [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.
What is the SMILES notation for [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The canonical SMILES for [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)N2CCN(c3nc(C)cc(NCC)n3)CC2)cc1.
What is the InChIKey of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The InChIKey is QAXBCHKHIDGQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-4-6-7-16-30-20-10-8-19(9-11-20)22(29)27-12-14-28(15-13-27)23-25-18(3)17-21(26-23)24-5-2/h8-11,17H,4-7,12-16H2,1-3H3,(H,24,25,26).
What are the key properties of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
[4-[4-(ethylamino)-6-methylpyrimidin-2-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-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 122346184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).