5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine

C13H20ClFN4O — CID 166291558

IUPAC5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine
SMILESCCOc1nc(NCC(F)C2CCNCC2)ncc1Cl
InChIInChI=1S/C13H20ClFN4O/c1-2-20-12-10(14)7-17-13(19-12)18-8-11(15)9-3-5-16-6-4-9/h7,9,11,16H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyHSHNLQGUCGTBFE-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.28
Rot. Bonds6

About 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine

5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine (PubChem CID 166291558) has the molecular formula C13H20ClFN4O and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine
PubChem CID166291558
Molecular FormulaC13H20ClFN4O
Molecular Weight302.78 g/mol
Exact Mass302.13
IUPAC Name5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine
SMILESCCOc1nc(NCC(F)C2CCNCC2)ncc1Cl
InChIInChI=1S/C13H20ClFN4O/c1-2-20-12-10(14)7-17-13(19-12)18-8-11(15)9-3-5-16-6-4-9/h7,9,11,16H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyHSHNLQGUCGTBFE-UHFFFAOYSA-N
XLogP2.28
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine (CID 166291558) is 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine is CCOc1nc(NCC(F)C2CCNCC2)ncc1Cl.
What is the InChIKey of 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine?
The InChIKey is HSHNLQGUCGTBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4O/c1-2-20-12-10(14)7-17-13(19-12)18-8-11(15)9-3-5-16-6-4-9/h7,9,11,16H,2-6,8H2,1H3,(H,17,18,19).
What are the key properties of 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine?
5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine has a molecular weight of 302.78 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethoxy-N-(2-fluoro-2-piperidin-4-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 166291558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).