4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid

C13H17N3O5 — CID 137145712

IUPAC4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid
SMILESCc1nc([C@@H]2CN(C(=O)CCC(=O)O)CCO2)cc(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c1-8-14-9(6-11(17)15-8)10-7-16(4-5-21-10)12(18)2-3-13(19)20/h6,10H,2-5,7H2,1H3,(H,19,20)(H,14,15,17)/t10-/m0/s1
InChIKeyLZURKLKCEHCDCO-JTQLQIEISA-N
MW295.30 g/mol
LogP-0.16
Rot. Bonds4

About 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid

4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid (PubChem CID 137145712) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid
PubChem CID137145712
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid
SMILESCc1nc([C@@H]2CN(C(=O)CCC(=O)O)CCO2)cc(=O)[nH]1
InChIInChI=1S/C13H17N3O5/c1-8-14-9(6-11(17)15-8)10-7-16(4-5-21-10)12(18)2-3-13(19)20/h6,10H,2-5,7H2,1H3,(H,19,20)(H,14,15,17)/t10-/m0/s1
InChIKeyLZURKLKCEHCDCO-JTQLQIEISA-N
XLogP-0.16
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid
CID 136844422
4-[(2S)-4-(3-imidazol-1-ylpropanoyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 137166570
4-[(2R)-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 137166532
2-methyl-4-[(2S)-4-(2-pyridin-3-ylacetyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137169708
2-methyl-4-[(2R)-4-(2-pyridin-3-ylacetyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137169709
4-[(2S)-4-[2-(2-fluorophenoxy)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 137030403
4-[(2S)-4-[2-(2-methoxy-5-methylphenyl)acetyl]morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 137052908
4-[4-(2-hydroxyethyl)morpholin-2-yl]-2-methyl-1H-pyrimidin-6-one
CID 136844416
2-methyl-4-[4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 136844513
2-methyl-4-[(2R)-4-(2-methylpyrimidine-4-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137131748
2-methyl-4-[(2S)-4-(1-methylimidazole-2-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137044847
2-methyl-4-[(2S)-4-(4-methyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 137168529

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid (CID 137145712) is 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid is Cc1nc([C@@H]2CN(C(=O)CCC(=O)O)CCO2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid?
The InChIKey is LZURKLKCEHCDCO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8-14-9(6-11(17)15-8)10-7-16(4-5-21-10)12(18)2-3-13(19)20/h6,10H,2-5,7H2,1H3,(H,19,20)(H,14,15,17)/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid?
4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid has a molecular weight of 295.30 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)morpholin-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 137145712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).