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

C11H17N3O3 — CID 136958360

IUPAC6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCc1nc(NCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-8-13-9(7-10(15)14-8)12-6-4-2-3-5-11(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyUMSCKGCYIXMTIN-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.14
Rot. Bonds7

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

6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 136958360) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
PubChem CID136958360
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCc1nc(NCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-8-13-9(7-10(15)14-8)12-6-4-2-3-5-11(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,12,13,14,15)
InChIKeyUMSCKGCYIXMTIN-UHFFFAOYSA-N
XLogP1.14
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]hexanoic acid
CID 135468166
6-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 135474215
4-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 136695116
4-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 136695118
4,4-dimethyl-2-[[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136857999
2-[[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 136858005
2-ethyl-4-(6-hydroxyhexylamino)-1H-pyrimidin-6-one
CID 136866828
4-(6-hydroxyhexylamino)-2-methyl-1H-pyrimidin-6-one
CID 136866834
4,4-dimethyl-2-[[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]methyl]pentanoic acid
CID 136932111
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958331
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136958332
6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958357

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (CID 136958360) is 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is Cc1nc(NCCCCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is UMSCKGCYIXMTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8-13-9(7-10(15)14-8)12-6-4-2-3-5-11(16)17/h7H,2-6H2,1H3,(H,16,17)(H2,12,13,14,15).
What are the key properties of 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 136958360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).