4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid

C13H20FN3O2 — CID 104605929

IUPAC4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1ncc(F)cn1)CCC(=O)O
InChIInChI=1S/C13H20FN3O2/c1-2-3-10(4-5-12(18)19)6-7-15-13-16-8-11(14)9-17-13/h8-10H,2-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyOBGVLBCOTDHLPW-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.70
Rot. Bonds9

About 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid

4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid (PubChem CID 104605929) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid
PubChem CID104605929
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1ncc(F)cn1)CCC(=O)O
InChIInChI=1S/C13H20FN3O2/c1-2-3-10(4-5-12(18)19)6-7-15-13-16-8-11(14)9-17-13/h8-10H,2-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyOBGVLBCOTDHLPW-UHFFFAOYSA-N
XLogP2.70
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N4-(4-carboxycyclohexyl)-2-chloro-5-fluoro-4-pyrimidineamine
CID 22061179
(1S,2R)-2-(2-chloro-5-fluoro-pyrimidin-4-ylamino)cyclopentanecarboxylic acid
CID 57602700
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 57602704
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] cyclohexanecarboxylate
CID 57818826
(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 86667448
(1R,3S)-ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-carboxylate
CID 86667449
Methyl (+/-)-3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-cyclobutylpropanoate
CID 86714743
Racemic methyl 3-((2-chloro-5-fluoropyrimidin-4-yl)amino)-3-(1-methylcyclobutyl)propanoate
CID 86714765
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 87339029
ethyl (1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
CID 88589854
(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 88589855
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylate
CID 88589934

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid (CID 104605929) is 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid is CCCC(CCNc1ncc(F)cn1)CCC(=O)O.
What is the InChIKey of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid?
The InChIKey is OBGVLBCOTDHLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-2-3-10(4-5-12(18)19)6-7-15-13-16-8-11(14)9-17-13/h8-10H,2-7H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid?
4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoropyrimidin-2-yl)amino]ethyl]heptanoic acid is sourced from PubChem (CID 104605929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).