ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C21H29N5O3 — CID 112935027

IUPACethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(-c3ccccc3)nc(NCCOC)n2)CC1
InChIInChI=1S/C21H29N5O3/c1-3-29-21(27)26-12-9-17(10-13-26)23-19-15-18(16-7-5-4-6-8-16)24-20(25-19)22-11-14-28-2/h4-8,15,17H,3,9-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyRIRXTHGQWMUIEC-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.23
Rot. Bonds8

About ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 112935027) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID112935027
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nameethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(-c3ccccc3)nc(NCCOC)n2)CC1
InChIInChI=1S/C21H29N5O3/c1-3-29-21(27)26-12-9-17(10-13-26)23-19-15-18(16-7-5-4-6-8-16)24-20(25-19)22-11-14-28-2/h4-8,15,17H,3,9-14H2,1-2H3,(H2,22,23,24,25)
InChIKeyRIRXTHGQWMUIEC-UHFFFAOYSA-N
XLogP3.23
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(cyclopropylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112933135
ethyl 4-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112920180
ethyl 4-[[5-(2-methoxyethylamino)-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 112943340
ethyl 4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112908326
1-[4-[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112934992
ethyl 4-[[2-methyl-6-(2-phenylethylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112873698
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[2-phenyl-6-(prop-2-enylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112879628
ethyl 4-[[4-(2-phenylethylamino)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 112893944
ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883042
ethyl 4-[(2,6-dimethylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 60726756
ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109327101

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 112935027) is ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(-c3ccccc3)nc(NCCOC)n2)CC1.
What is the InChIKey of ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is RIRXTHGQWMUIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-3-29-21(27)26-12-9-17(10-13-26)23-19-15-18(16-7-5-4-6-8-16)24-20(25-19)22-11-14-28-2/h4-8,15,17H,3,9-14H2,1-2H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methoxyethylamino)-6-phenylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 112935027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).