7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid

C12H19N3O3 — CID 136958387

IUPAC7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESCc1nc(NCCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-9-14-10(8-11(16)15-9)13-7-5-3-2-4-6-12(17)18/h8H,2-7H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyAKBCQOPFHSYTGV-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.53
Rot. Bonds8

About 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid

7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (PubChem CID 136958387) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
PubChem CID136958387
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESCc1nc(NCCCCCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-9-14-10(8-11(16)15-9)13-7-5-3-2-4-6-12(17)18/h8H,2-7H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyAKBCQOPFHSYTGV-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (CID 136958387) is 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is Cc1nc(NCCCCCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is AKBCQOPFHSYTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9-14-10(8-11(16)15-9)13-7-5-3-2-4-6-12(17)18/h8H,2-7H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 136958387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).