3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid

C14H21N3O4 — CID 135999717

IUPAC3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(C)c(CCC(=O)N(C)CC(C)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-8(14(20)21)7-17(4)12(18)6-5-11-9(2)15-10(3)16-13(11)19/h8H,5-7H2,1-4H3,(H,20,21)(H,15,16,19)
InChIKeySWMNGUCORPDJFS-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.50
Rot. Bonds6

About 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid

3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 135999717) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID135999717
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1nc(C)c(CCC(=O)N(C)CC(C)C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-8(14(20)21)7-17(4)12(18)6-5-11-9(2)15-10(3)16-13(11)19/h8H,5-7H2,1-4H3,(H,20,21)(H,15,16,19)
InChIKeySWMNGUCORPDJFS-UHFFFAOYSA-N
XLogP0.50
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid (CID 135999717) is 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid is Cc1nc(C)c(CCC(=O)N(C)CC(C)C(=O)O)c(=O)[nH]1.
What is the InChIKey of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SWMNGUCORPDJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-8(14(20)21)7-17(4)12(18)6-5-11-9(2)15-10(3)16-13(11)19/h8H,5-7H2,1-4H3,(H,20,21)(H,15,16,19).
What are the key properties of 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid?
3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 135999717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).