3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid

C13H17ClFN3O2 — CID 89401843

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid
SMILESCC1(C(CC(=O)O)Nc2nc(Cl)ncc2F)CCCC1
InChIInChI=1S/C13H17ClFN3O2/c1-13(4-2-3-5-13)9(6-10(19)20)17-11-8(15)7-16-12(14)18-11/h7,9H,2-6H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyAZRSCDZEJPXKFY-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.10
Rot. Bonds5

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid (PubChem CID 89401843) has the molecular formula C13H17ClFN3O2 and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid
PubChem CID89401843
Molecular FormulaC13H17ClFN3O2
Molecular Weight301.75 g/mol
Exact Mass301.10
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid
SMILESCC1(C(CC(=O)O)Nc2nc(Cl)ncc2F)CCCC1
InChIInChI=1S/C13H17ClFN3O2/c1-13(4-2-3-5-13)9(6-10(19)20)17-11-8(15)7-16-12(14)18-11/h7,9H,2-6H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyAZRSCDZEJPXKFY-UHFFFAOYSA-N
XLogP3.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid (CID 89401843) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid is CC1(C(CC(=O)O)Nc2nc(Cl)ncc2F)CCCC1.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid?
The InChIKey is AZRSCDZEJPXKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2/c1-13(4-2-3-5-13)9(6-10(19)20)17-11-8(15)7-16-12(14)18-11/h7,9H,2-6H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid has a molecular weight of 301.75 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoic acid is sourced from PubChem (CID 89401843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).