3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid

C13H19N3O5 — CID 65492665

IUPAC3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C13H19N3O5/c1-7(2)3-8(4-11(18)19)6-14-12(20)9-5-10(17)16-13(21)15-9/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)(H,18,19)(H2,15,16,17,21)
InChIKeyITCCSZIBKUMRFL-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.07
Rot. Bonds7

About 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid

3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65492665) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65492665
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)CC(=O)O
InChIInChI=1S/C13H19N3O5/c1-7(2)3-8(4-11(18)19)6-14-12(20)9-5-10(17)16-13(21)15-9/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)(H,18,19)(H2,15,16,17,21)
InChIKeyITCCSZIBKUMRFL-UHFFFAOYSA-N
XLogP-0.07
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

2-[[2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44383690
6-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]hexanoic acid
CID 5039256
Orotyl-leucine
CID 28194900
Orotyl-leucyl-leucine
CID 129689359
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylpentanoic acid
CID 24693148
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-4-methylpentanoic acid
CID 24700673
(3R)-3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid
CID 146283281
3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid
CID 146283285
(3S)-3-[[[(E)-1-amino-1-oxobut-2-en-2-yl]amino]methyl]hexanoic acid
CID 156325593
6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate
CID 7298450
4-[[(2,4-dioxo-1H-pyrimidin-5-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 17275063
7-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]heptanoic acid
CID 24703343

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid (CID 65492665) is 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)c1cc(=O)[nH]c(=O)[nH]1)CC(=O)O.
What is the InChIKey of 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is ITCCSZIBKUMRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-7(2)3-8(4-11(18)19)6-14-12(20)9-5-10(17)16-13(21)15-9/h5,7-8H,3-4,6H2,1-2H3,(H,14,20)(H,18,19)(H2,15,16,17,21).
What are the key properties of 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid?
3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65492665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).