7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid

C11H16FN3O2 — CID 104605843

IUPAC7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1ncc(F)cn1
InChIInChI=1S/C11H16FN3O2/c12-9-7-14-11(15-8-9)13-6-4-2-1-3-5-10(16)17/h7-8H,1-6H2,(H,16,17)(H,13,14,15)
InChIKeyUIBWCMJSUSFFLM-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.06
Rot. Bonds8

About 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid

7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid (PubChem CID 104605843) has the molecular formula C11H16FN3O2 and a molecular weight of 241.27 g/mol. Its IUPAC name is 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid
PubChem CID104605843
Molecular FormulaC11H16FN3O2
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1ncc(F)cn1
InChIInChI=1S/C11H16FN3O2/c12-9-7-14-11(15-8-9)13-6-4-2-1-3-5-10(16)17/h7-8H,1-6H2,(H,16,17)(H,13,14,15)
InChIKeyUIBWCMJSUSFFLM-UHFFFAOYSA-N
XLogP2.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 86667448
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 87339029
(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 88589855
(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 88589951
2-[3-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]acetic acid
CID 91387208
Methyl 6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]nonanoate
CID 134361211
methyl (6S,7S)-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-7-hydroxyoctanoate
CID 138646870
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoic acid
CID 140255319
3-[(5-Fluoro-2-methylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 144401663
4-Amino-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]octanoic acid
CID 174212123
2-Amino-3-methyl-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]heptanoic acid
CID 174212125
5-(5-Fluoropyrimidin-2-yl)-2-formamidopentanoic acid
CID 176035321

Frequently Asked Questions

What is the IUPAC name of 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid?
The IUPAC name of 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid (CID 104605843) is 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid is O=C(O)CCCCCCNc1ncc(F)cn1.
What is the InChIKey of 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid?
The InChIKey is UIBWCMJSUSFFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2/c12-9-7-14-11(15-8-9)13-6-4-2-1-3-5-10(16)17/h7-8H,1-6H2,(H,16,17)(H,13,14,15).
What are the key properties of 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid?
7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid has a molecular weight of 241.27 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-fluoropyrimidin-2-yl)amino]heptanoic acid is sourced from PubChem (CID 104605843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).