2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid

C10H13ClFN3O2 — CID 66485421

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C10H13ClFN3O2/c1-5(2)3-7(9(16)17)14-8-6(12)4-13-10(11)15-8/h4-5,7H,3H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyCPKGHGNLXJNISJ-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.18
Rot. Bonds5

About 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 66485421) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid
PubChem CID66485421
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C10H13ClFN3O2/c1-5(2)3-7(9(16)17)14-8-6(12)4-13-10(11)15-8/h4-5,7H,3H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyCPKGHGNLXJNISJ-UHFFFAOYSA-N
XLogP2.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid (CID 66485421) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid is CC(C)CC(Nc1nc(Cl)ncc1F)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is CPKGHGNLXJNISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c1-5(2)3-7(9(16)17)14-8-6(12)4-13-10(11)15-8/h4-5,7H,3H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid?
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 261.68 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 66485421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).