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

C12H19N3O3 — CID 136958362

IUPAC6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCCc1nc(NCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-9-14-10(8-11(16)15-9)13-7-5-3-4-6-12(17)18/h8H,2-7H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyPKBITVHGQAHIGD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.39
Rot. Bonds8

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

6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (PubChem CID 136958362) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
PubChem CID136958362
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
SMILESCCc1nc(NCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-9-14-10(8-11(16)15-9)13-7-5-3-4-6-12(17)18/h8H,2-7H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyPKBITVHGQAHIGD-UHFFFAOYSA-N
XLogP1.39
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.39
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-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]-4,4-dimethylhexanoic acid
CID 136959105
2-ethyl-4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772464
ethyl 4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136959024
2-ethyl-4-(4-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136902417
5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958938
2-ethyl-4-(pent-4-ynylamino)-1H-pyrimidin-6-one
CID 136882486
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl carbamate
CID 136976721
2-ethyl-4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
CID 136750490
2-ethyl-4-[4-[methyl(propan-2-yl)amino]butylamino]-1H-pyrimidin-6-one
CID 136975212
2-ethyl-4-(3-pyrrolidin-1-ylpropylamino)-1H-pyrimidin-6-one
CID 136975586
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958373
4-[[(E)-but-2-enyl]amino]-2-ethyl-1H-pyrimidin-6-one
CID 137273825

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid (CID 136958362) is 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is CCc1nc(NCCCCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is PKBITVHGQAHIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-9-14-10(8-11(16)15-9)13-7-5-3-4-6-12(17)18/h8H,2-7H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid?
6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 136958362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).