2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid

C14H23N3O3 — CID 136858005

IUPAC2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCCc1nc(NCC(CC(C)(C)C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-5-10-16-11(6-12(18)17-10)15-8-9(13(19)20)7-14(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,19,20)(H2,15,16,17,18)
InChIKeyOTTQXBPQMOQCIL-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.88
Rot. Bonds6

About 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid

2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 136858005) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
PubChem CID136858005
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
SMILESCCc1nc(NCC(CC(C)(C)C)C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C14H23N3O3/c1-5-10-16-11(6-12(18)17-10)15-8-9(13(19)20)7-14(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,19,20)(H2,15,16,17,18)
InChIKeyOTTQXBPQMOQCIL-UHFFFAOYSA-N
XLogP1.88
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792252
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792253
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792255
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792257
2-[[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136857997
4,4-dimethyl-2-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136857999
4,4-dimethyl-2-[[(6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136858003
(3S)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914109
(3R)-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136914110
4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136932111
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136958323
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 136958324

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid (CID 136858005) is 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid is CCc1nc(NCC(CC(C)(C)C)C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is OTTQXBPQMOQCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-5-10-16-11(6-12(18)17-10)15-8-9(13(19)20)7-14(2,3)4/h6,9H,5,7-8H2,1-4H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid?
2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 136858005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).