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

C12H17ClN4O3 — CID 136973814

IUPACethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H17ClN4O3/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)
InChIKeyAPCUXRJOCDKNAW-UHFFFAOYSA-N
MW300.75 g/mol
LogP1.46
Rot. Bonds3

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

ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 136973814) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID136973814
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Nameethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C12H17ClN4O3/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)
InChIKeyAPCUXRJOCDKNAW-UHFFFAOYSA-N
XLogP1.46
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 62938971
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-[(3-bromo-5-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 105366689
ethyl 4-[(4-amino-1-methylpyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103077884
ethyl 4-(1H-pyrazol-4-ylamino)piperidine-1-carboxylate
CID 43776811
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862849
ethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112856231
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 61241126

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 136973814) is ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is APCUXRJOCDKNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/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-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 300.75 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 136973814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).