ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate

C12H17IN4O3 — CID 136956020

IUPACethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H17IN4O3/c1-2-20-12(19)17-5-3-8(4-6-17)16-10-9(13)11(18)15-7-14-10/h7-8H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyWTBNBRGWJMKZDD-UHFFFAOYSA-N
MW392.20 g/mol
LogP1.41
Rot. Bonds3

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

ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 136956020) has the molecular formula C12H17IN4O3 and a molecular weight of 392.20 g/mol. Its IUPAC name is ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID136956020
Molecular FormulaC12H17IN4O3
Molecular Weight392.20 g/mol
Exact Mass392.03
IUPAC Nameethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc[nH]c(=O)c2I)CC1
InChIInChI=1S/C12H17IN4O3/c1-2-20-12(19)17-5-3-8(4-6-17)16-10-9(13)11(18)15-7-14-10/h7-8H,2-6H2,1H3,(H2,14,15,16,18)
InChIKeyWTBNBRGWJMKZDD-UHFFFAOYSA-N
XLogP1.41
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperazine-1-carboxylate
CID 136689229
5-iodo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778296
5-iodo-4-[3-(2-methylpiperidin-1-yl)propylamino]-1H-pyrimidin-6-one
CID 136955965
ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136956021
ethyl 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136956022
ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136956023
5-iodo-4-[(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136956056
4-[(1-ethylpiperidin-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956288
5-iodo-4-[(1-propylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136956478
4-[(1,2-dimethylpiperidin-4-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957018
5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one
CID 136957138
5-iodo-4-[methyl-(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136970668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 136956020) is ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc[nH]c(=O)c2I)CC1.
What is the InChIKey of ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is WTBNBRGWJMKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O3/c1-2-20-12(19)17-5-3-8(4-6-17)16-10-9(13)11(18)15-7-14-10/h7-8H,2-6H2,1H3,(H2,14,15,16,18).
What are the key properties of ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 392.20 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 136956020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).