methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate

C9H11ClN4O3 — CID 89422814

IUPACmethyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cc(C(N)=O)nc(Cl)n1
InChIInChI=1S/C9H11ClN4O3/c1-4(8(16)17-2)12-6-3-5(7(11)15)13-9(10)14-6/h3-4H,1-2H3,(H2,11,15)(H,12,13,14)/t4-/m0/s1
InChIKeyQXHDRFRKVKEQNM-BYPYZUCNSA-N
MW258.66 g/mol
LogP0.20
Rot. Bonds4

About methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate

methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate (PubChem CID 89422814) has the molecular formula C9H11ClN4O3 and a molecular weight of 258.66 g/mol. Its IUPAC name is methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate
PubChem CID89422814
Molecular FormulaC9H11ClN4O3
Molecular Weight258.66 g/mol
Exact Mass258.05
IUPAC Namemethyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cc(C(N)=O)nc(Cl)n1
InChIInChI=1S/C9H11ClN4O3/c1-4(8(16)17-2)12-6-3-5(7(11)15)13-9(10)14-6/h3-4H,1-2H3,(H2,11,15)(H,12,13,14)/t4-/m0/s1
InChIKeyQXHDRFRKVKEQNM-BYPYZUCNSA-N
XLogP0.20
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate (CID 89422814) is methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate is COC(=O)[C@H](C)Nc1cc(C(N)=O)nc(Cl)n1.
What is the InChIKey of methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate?
The InChIKey is QXHDRFRKVKEQNM-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H11ClN4O3/c1-4(8(16)17-2)12-6-3-5(7(11)15)13-9(10)14-6/h3-4H,1-2H3,(H2,11,15)(H,12,13,14)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate?
methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate has a molecular weight of 258.66 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 89422814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).