3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

C13H19N3O4 — CID 43311108

IUPAC3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(=O)N(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-8-10(5-6-12(18)19)9(2)16(13(20)14-8)7-11(17)15(3)4/h5-7H2,1-4H3,(H,18,19)
InChIKeyNAGPCYIWTIIBNN-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.03
Rot. Bonds5

About 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 43311108) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID43311108
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(=O)N(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C13H19N3O4/c1-8-10(5-6-12(18)19)9(2)16(13(20)14-8)7-11(17)15(3)4/h5-7H2,1-4H3,(H,18,19)
InChIKeyNAGPCYIWTIIBNN-UHFFFAOYSA-N
XLogP-0.03
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4,6-Dimethyl-2-oxo-1-(2,2,2-trifluoroethyl)pyrimidin-5-yl]propanoic acid
CID 43327715
3-[4,6-Dimethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]propanoic acid
CID 63227196
2-[4,6-Diethyl-2-oxo-1-(3,3,3-trifluoropropyl)pyrimidin-5-yl]acetic acid
CID 79218419
3-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutan-2-yl)pyrimidin-5-yl]propanoic acid
CID 105933297
2-[1-(2,2-Difluoroethyl)-4,6-diethyl-2-oxopyrimidin-5-yl]acetic acid
CID 113303969
3-[1-(2,2-Difluoroethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 113303970
3-[4,6-Dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyrimidin-5-yl]propanoic acid
CID 115521539
2-[1-(2-Amino-2-oxoethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145171
3-(1,4,6-Trimethyl-2-oxopyrimidin-5-yl)propanoic acid
CID 43145176
2-[1-[2-(Dimethylamino)ethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145177
3-(4,6-Dimethyl-2-oxo-1-propan-2-ylpyrimidin-5-yl)propanoic acid
CID 43145178
3-[4,6-Dimethyl-1-(3-methylbutyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43145182

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 43311108) is 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CC(=O)N(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is NAGPCYIWTIIBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-10(5-6-12(18)19)9(2)16(13(20)14-8)7-11(17)15(3)4/h5-7H2,1-4H3,(H,18,19).
What are the key properties of 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)-2-oxoethyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 43311108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).