ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate

C10H14ClN3O3 — CID 137007650

IUPACethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3/c1-3-17-7(15)4-5-14(2)9-8(11)10(16)13-6-12-9/h6H,3-5H2,1-2H3,(H,12,13,16)
InChIKeyPDTCBJCUSCANHC-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.81
Rot. Bonds5

About ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate

ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate (PubChem CID 137007650) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
PubChem CID137007650
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Nameethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H14ClN3O3/c1-3-17-7(15)4-5-14(2)9-8(11)10(16)13-6-12-9/h6H,3-5H2,1-2H3,(H,12,13,16)
InChIKeyPDTCBJCUSCANHC-UHFFFAOYSA-N
XLogP0.81
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate (CID 137007650) is ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate is CCOC(=O)CCN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The InChIKey is PDTCBJCUSCANHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-3-17-7(15)4-5-14(2)9-8(11)10(16)13-6-12-9/h6H,3-5H2,1-2H3,(H,12,13,16).
What are the key properties of ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate has a molecular weight of 259.69 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate is sourced from PubChem (CID 137007650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).