ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate

C18H22IN5O2 — CID 19142097

IUPACethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(I)cc3)c2N)CC1
InChIInChI=1S/C18H22IN5O2/c1-2-26-18(25)12-7-9-24(10-8-12)17-15(20)16(21-11-22-17)23-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10,20H2,1H3,(H,21,22,23)
InChIKeySQJBFAZJCBDDMW-UHFFFAOYSA-N
MW467.31 g/mol
LogP3.19
Rot. Bonds5

About ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 19142097) has the molecular formula C18H22IN5O2 and a molecular weight of 467.31 g/mol. Its IUPAC name is ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID19142097
Molecular FormulaC18H22IN5O2
Molecular Weight467.31 g/mol
Exact Mass467.08
IUPAC Nameethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(I)cc3)c2N)CC1
InChIInChI=1S/C18H22IN5O2/c1-2-26-18(25)12-7-9-24(10-8-12)17-15(20)16(21-11-22-17)23-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10,20H2,1H3,(H,21,22,23)
InChIKeySQJBFAZJCBDDMW-UHFFFAOYSA-N
XLogP3.19
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148959
ethyl 1-[5-amino-6-(3-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142157
methyl 1-[5-amino-6-(4-fluoroanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19149063
ethyl 1-[5-amino-6-(2,2-dimethylhydrazinyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142069
ethyl 1-[5-amino-6-(2-ethoxycarbonylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142183
methyl 1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylate
CID 19149368
6-(azepan-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19137872
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
ethyl 1-[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142114
ethyl 1-[5-amino-6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142167
1-[6-(4-acetylanilino)-5-aminopyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19149383
ethyl 4-[5-amino-6-(4-ethoxyanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 19149279

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate (CID 19142097) is ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3ccc(I)cc3)c2N)CC1.
What is the InChIKey of ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is SQJBFAZJCBDDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22IN5O2/c1-2-26-18(25)12-7-9-24(10-8-12)17-15(20)16(21-11-22-17)23-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10,20H2,1H3,(H,21,22,23).
What are the key properties of ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 467.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 19142097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).