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

C10H14ClN3O3 — CID 136975993

IUPACethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3/c1-2-17-7(15)4-3-5-12-9-8(11)10(16)14-6-13-9/h6H,2-5H2,1H3,(H2,12,13,14,16)
InChIKeyZRZKJRBFEXIZLE-UHFFFAOYSA-N
MW259.69 g/mol
LogP1.18
Rot. Bonds6

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

ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (PubChem CID 136975993) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
PubChem CID136975993
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Nameethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3/c1-2-17-7(15)4-3-5-12-9-8(11)10(16)14-6-13-9/h6H,2-5H2,1H3,(H2,12,13,14,16)
InChIKeyZRZKJRBFEXIZLE-UHFFFAOYSA-N
XLogP1.18
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (CID 136975993) is ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The InChIKey is ZRZKJRBFEXIZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-2-17-7(15)4-3-5-12-9-8(11)10(16)14-6-13-9/h6H,2-5H2,1H3,(H2,12,13,14,16).
What are the key properties of ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
ethyl 4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]butanoate has a molecular weight of 259.69 g/mol, XLogP of 1.18, 6 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]butanoate is sourced from PubChem (CID 136975993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).