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

C8H10ClN3O3 — CID 136974244

IUPACmethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClN3O3/c1-15-5(13)2-3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyJWZPSMSEAFHMBI-UHFFFAOYSA-N
MW231.64 g/mol
LogP0.40
Rot. Bonds4

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

methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136974244) has the molecular formula C8H10ClN3O3 and a molecular weight of 231.64 g/mol. Its IUPAC name is methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136974244
Molecular FormulaC8H10ClN3O3
Molecular Weight231.64 g/mol
Exact Mass231.04
IUPAC Namemethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H10ClN3O3/c1-15-5(13)2-3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14)
InChIKeyJWZPSMSEAFHMBI-UHFFFAOYSA-N
XLogP0.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136974244) is methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is JWZPSMSEAFHMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O3/c1-15-5(13)2-3-10-7-6(9)8(14)12-4-11-7/h4H,2-3H2,1H3,(H2,10,11,12,14).
What are the key properties of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 231.64 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136974244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).