ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C18H28N6O3 — CID 112914510

IUPACethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)CC1
InChIInChI=1S/C18H28N6O3/c1-3-27-18(26)24-6-4-15(5-7-24)20-17-19-14(2)12-16(21-17)23-10-8-22(13-25)9-11-23/h12-13,15H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyQRQCOUZUPWVCEP-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.10
Rot. Bonds5

About ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 112914510) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID112914510
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Nameethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)CC1
InChIInChI=1S/C18H28N6O3/c1-3-27-18(26)24-6-4-15(5-7-24)20-17-19-14(2)12-16(21-17)23-10-8-22(13-25)9-11-23/h12-13,15H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyQRQCOUZUPWVCEP-UHFFFAOYSA-N
XLogP1.10
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112945813
ethyl 4-[[4-(diethylcarbamoyl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331937
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
ethyl 4-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112908519
1-[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 121090227
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
ethyl 4-[[5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112942609
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
ethyl 4-(2-chloro-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877548
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
4-[[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194298

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 112914510) is ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(C)cc(N3CCN(C=O)CC3)n2)CC1.
What is the InChIKey of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is QRQCOUZUPWVCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-3-27-18(26)24-6-4-15(5-7-24)20-17-19-14(2)12-16(21-17)23-10-8-22(13-25)9-11-23/h12-13,15H,3-11H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112914510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).