3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid

C12H15F2N3O5 — CID 166336736

IUPAC3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)(NC(=O)c1cn(C)c(=O)[nH]c1=O)C(F)F
InChIInChI=1S/C12H15F2N3O5/c1-3-12(10(13)14,4-7(18)19)16-9(21)6-5-17(2)11(22)15-8(6)20/h5,10H,3-4H2,1-2H3,(H,16,21)(H,18,19)(H,15,20,22)
InChIKeyVKSNQRCXYQKISI-UHFFFAOYSA-N
MW319.26 g/mol
LogP-0.31
Rot. Bonds6

About 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid

3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid (PubChem CID 166336736) has the molecular formula C12H15F2N3O5 and a molecular weight of 319.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid
PubChem CID166336736
Molecular FormulaC12H15F2N3O5
Molecular Weight319.26 g/mol
Exact Mass319.10
IUPAC Name3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid
SMILESCCC(CC(=O)O)(NC(=O)c1cn(C)c(=O)[nH]c1=O)C(F)F
InChIInChI=1S/C12H15F2N3O5/c1-3-12(10(13)14,4-7(18)19)16-9(21)6-5-17(2)11(22)15-8(6)20/h5,10H,3-4H2,1-2H3,(H,16,21)(H,18,19)(H,15,20,22)
InChIKeyVKSNQRCXYQKISI-UHFFFAOYSA-N
XLogP-0.31
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid (CID 166336736) is 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid is CCC(CC(=O)O)(NC(=O)c1cn(C)c(=O)[nH]c1=O)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid?
The InChIKey is VKSNQRCXYQKISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O5/c1-3-12(10(13)14,4-7(18)19)16-9(21)6-5-17(2)11(22)15-8(6)20/h5,10H,3-4H2,1-2H3,(H,16,21)(H,18,19)(H,15,20,22).
What are the key properties of 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid?
3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid has a molecular weight of 319.26 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-3-[(1-methyl-2,4-dioxopyrimidine-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 166336736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).