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

C14H21N3O3 — CID 136958386

IUPAC7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H21N3O3/c18-12-9-11(16-14(17-12)10-6-7-10)15-8-4-2-1-3-5-13(19)20/h9-10H,1-8H2,(H,19,20)(H2,15,16,17,18)
InChIKeyZFDUGTOXGIHRMZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.09
Rot. Bonds9

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

7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (PubChem CID 136958386) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
PubChem CID136958386
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H21N3O3/c18-12-9-11(16-14(17-12)10-6-7-10)15-8-4-2-1-3-5-13(19)20/h9-10H,1-8H2,(H,19,20)(H2,15,16,17,18)
InChIKeyZFDUGTOXGIHRMZ-UHFFFAOYSA-N
XLogP2.09
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.09
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-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The IUPAC name of 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid (CID 136958386) is 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is O=C(O)CCCCCCNc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
The InChIKey is ZFDUGTOXGIHRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c18-12-9-11(16-14(17-12)10-6-7-10)15-8-4-2-1-3-5-13(19)20/h9-10H,1-8H2,(H,19,20)(H2,15,16,17,18).
What are the key properties of 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid?
7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]heptanoic acid is sourced from PubChem (CID 136958386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).