1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C25H36ClN7O — CID 134396290

IUPAC1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c(N)c(/C(C)=N/C(C)C)n2)CC1
InChIInChI=1S/C25H36ClN7O/c1-16(2)28-17(3)22-21(27)23(31-25(5,6)15-19-7-9-20(26)10-8-19)30-24(29-22)33-13-11-32(12-14-33)18(4)34/h7-10,16H,11-15,27H2,1-6H3,(H,29,30,31)/b28-17+
InChIKeyXTQRTUOWFLEBHI-OGLMXYFKSA-N
MW486.06 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 134396290) has the molecular formula C25H36ClN7O and a molecular weight of 486.06 g/mol. Its IUPAC name is 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID134396290
Molecular FormulaC25H36ClN7O
Molecular Weight486.06 g/mol
Exact Mass485.27
IUPAC Name1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c(N)c(/C(C)=N/C(C)C)n2)CC1
InChIInChI=1S/C25H36ClN7O/c1-16(2)28-17(3)22-21(27)23(31-25(5,6)15-19-7-9-20(26)10-8-19)30-24(29-22)33-13-11-32(12-14-33)18(4)34/h7-10,16H,11-15,27H2,1-6H3,(H,29,30,31)/b28-17+
InChIKeyXTQRTUOWFLEBHI-OGLMXYFKSA-N
XLogP4.03
TPSA99.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.06
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 134396290) is 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(NC(C)(C)Cc3ccc(Cl)cc3)c(N)c(/C(C)=N/C(C)C)n2)CC1.
What is the InChIKey of 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is XTQRTUOWFLEBHI-OGLMXYFKSA-N. The full InChI is InChI=1S/C25H36ClN7O/c1-16(2)28-17(3)22-21(27)23(31-25(5,6)15-19-7-9-20(26)10-8-19)30-24(29-22)33-13-11-32(12-14-33)18(4)34/h7-10,16H,11-15,27H2,1-6H3,(H,29,30,31)/b28-17+.
What are the key properties of 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 486.06 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-4-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-6-(C-methyl-N-propan-2-ylcarbonimidoyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134396290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).