2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid

C15H17N3O3 — CID 62096203

IUPAC2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(Cc2cccnc2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9(14(19)20)13-10(2)17-15(21)18(11(13)3)8-12-5-4-6-16-7-12/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyPLYQEUPKBKREPK-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.49
Rot. Bonds4

About 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid

2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 62096203) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid
PubChem CID62096203
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(Cc2cccnc2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C15H17N3O3/c1-9(14(19)20)13-10(2)17-15(21)18(11(13)3)8-12-5-4-6-16-7-12/h4-7,9H,8H2,1-3H3,(H,19,20)
InChIKeyPLYQEUPKBKREPK-UHFFFAOYSA-N
XLogP1.49
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,6-dimethyl-1-(1,2-oxazol-3-ylmethyl)-2-oxopyrimidin-5-yl]propanoic acid
CID 81178318
2-[1-(1H-imidazol-2-ylmethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 64529943
2-[4,6-dimethyl-1-[(3-methylcyclopentyl)methyl]-2-oxopyrimidin-5-yl]propanoic acid
CID 107414744
1-[2-oxo-3-(pyridin-3-ylmethyl)quinazolin-4-yl]-3-phenylurea
CID 18585029
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
2-(pyridin-3-ylmethylsulfanyl)propanoic acid
CID 24692190
2-[4,6-dimethyl-2-(4-methyl-3-pyridinyl)pyrimidin-5-yl]propanoic acid
CID 114878657
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
7-hydroxy-2-propan-2-yl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 67112722
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
2-[1-(1-cyclopropylethyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 62097081

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid (CID 62096203) is 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(Cc2cccnc2)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is PLYQEUPKBKREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9(14(19)20)13-10(2)17-15(21)18(11(13)3)8-12-5-4-6-16-7-12/h4-7,9H,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62096203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).