3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid

C14H21N3O4 — CID 43568033

IUPAC3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(=O)NC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C14H21N3O4/c1-8(2)15-12(18)7-17-10(4)11(5-6-13(19)20)9(3)16-14(17)21/h8H,5-7H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyPLDDRNDPYAUZTR-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.40
Rot. Bonds6

About 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid

3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid (PubChem CID 43568033) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid
PubChem CID43568033
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(CC(=O)NC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C14H21N3O4/c1-8(2)15-12(18)7-17-10(4)11(5-6-13(19)20)9(3)16-14(17)21/h8H,5-7H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyPLDDRNDPYAUZTR-UHFFFAOYSA-N
XLogP0.40
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid (CID 43568033) is 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(CC(=O)NC(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is PLDDRNDPYAUZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8(2)15-12(18)7-17-10(4)11(5-6-13(19)20)9(3)16-14(17)21/h8H,5-7H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid?
3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 43568033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).