5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid

C14H23N3O3 — CID 136959000

IUPAC5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid
SMILESCC(C)(C)C(CCNc1cc(=O)[nH]cn1)CCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-14(2,3)10(4-5-13(19)20)6-7-15-11-8-12(18)17-9-16-11/h8-10H,4-7H2,1-3H3,(H,19,20)(H2,15,16,17,18)
InChIKeyKZQGOXLPUYWASB-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.10
Rot. Bonds7

About 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid

5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid (PubChem CID 136959000) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid
PubChem CID136959000
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid
SMILESCC(C)(C)C(CCNc1cc(=O)[nH]cn1)CCC(=O)O
InChIInChI=1S/C14H23N3O3/c1-14(2,3)10(4-5-13(19)20)6-7-15-11-8-12(18)17-9-16-11/h8-10H,4-7H2,1-3H3,(H,19,20)(H2,15,16,17,18)
InChIKeyKZQGOXLPUYWASB-UHFFFAOYSA-N
XLogP2.10
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid?
The IUPAC name of 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid (CID 136959000) is 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid?
The canonical SMILES for 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid is CC(C)(C)C(CCNc1cc(=O)[nH]cn1)CCC(=O)O.
What is the InChIKey of 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid?
The InChIKey is KZQGOXLPUYWASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-14(2,3)10(4-5-13(19)20)6-7-15-11-8-12(18)17-9-16-11/h8-10H,4-7H2,1-3H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid?
5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid has a molecular weight of 281.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[2-[(6-oxo-1H-pyrimidin-4-yl)amino]ethyl]hexanoic acid is sourced from PubChem (CID 136959000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).