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

C9H12ClN3O3 — CID 137007659

IUPACmethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3/c1-13(4-3-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyPEWOAOOPLWWIKE-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.42
Rot. Bonds4

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

methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate (PubChem CID 137007659) has the molecular formula C9H12ClN3O3 and a molecular weight of 245.67 g/mol. Its IUPAC name is methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
PubChem CID137007659
Molecular FormulaC9H12ClN3O3
Molecular Weight245.67 g/mol
Exact Mass245.06
IUPAC Namemethyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H12ClN3O3/c1-13(4-3-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15)
InChIKeyPEWOAOOPLWWIKE-UHFFFAOYSA-N
XLogP0.42
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.42
H-Bond Donors ≤ 51
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)-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate (CID 137007659) is methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate is COC(=O)CCN(C)c1nc[nH]c(=O)c1Cl.
What is the InChIKey of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
The InChIKey is PEWOAOOPLWWIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3/c1-13(4-3-6(14)16-2)8-7(10)9(15)12-5-11-8/h5H,3-4H2,1-2H3,(H,11,12,15).
What are the key properties of methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate?
methyl 3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate has a molecular weight of 245.67 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 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)-methylamino]propanoate is sourced from PubChem (CID 137007659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).