2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C20H24N6O2 — CID 56699028

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCNc1cc(N2CCN(C(=O)Cc3noc4ccccc34)CC2)nc(C)n1
InChIInChI=1S/C20H24N6O2/c1-3-21-18-13-19(23-14(2)22-18)25-8-10-26(11-9-25)20(27)12-16-15-6-4-5-7-17(15)28-24-16/h4-7,13H,3,8-12H2,1-2H3,(H,21,22,23)
InChIKeyYEYZGDZMYOFPEM-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.25
Rot. Bonds5

About 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 56699028) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID56699028
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCNc1cc(N2CCN(C(=O)Cc3noc4ccccc34)CC2)nc(C)n1
InChIInChI=1S/C20H24N6O2/c1-3-21-18-13-19(23-14(2)22-18)25-8-10-26(11-9-25)20(27)12-16-15-6-4-5-7-17(15)28-24-16/h4-7,13H,3,8-12H2,1-2H3,(H,21,22,23)
InChIKeyYEYZGDZMYOFPEM-UHFFFAOYSA-N
XLogP2.25
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-1,2-Benzisoxazol-3-yl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide
CID 68778486
2-(1,2-benzisoxazol-3-yl)-N-(2-pyridinyl)acetamide
CID 1235386
N-benzyl-3-[6-methyl-2-(propylamino)pyrimidin-4-yl]-1,2-oxazole-5-carboxamide
CID 16682194
1-[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 145982173
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 162645914
2-(1,2-benzisoxazol-3-yl)-N-(5-methyl-2-pyridinyl)acetamide
CID 1235390
(13R)-N-(5-benzyl-1,2-oxazol-3-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242209
(12R,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 53242210
(12S,13S)-N-(5-benzyl-1,2-oxazol-3-yl)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 89585575
(13S)-N-(5-benzyl-1,2-oxazol-3-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 89585603
US10745401, Example 191
CID 146343481
US10745401, Example 133
CID 146344670

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 56699028) is 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CCNc1cc(N2CCN(C(=O)Cc3noc4ccccc34)CC2)nc(C)n1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is YEYZGDZMYOFPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-3-21-18-13-19(23-14(2)22-18)25-8-10-26(11-9-25)20(27)12-16-15-6-4-5-7-17(15)28-24-16/h4-7,13H,3,8-12H2,1-2H3,(H,21,22,23).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 380.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56699028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).