2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine

C16H18ClFN4O — CID 164602374

IUPAC2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine
SMILESFc1cc(Cl)ccc1OCc1nccc(NC2CCNCC2)n1
InChIInChI=1S/C16H18ClFN4O/c17-11-1-2-14(13(18)9-11)23-10-16-20-8-5-15(22-16)21-12-3-6-19-7-4-12/h1-2,5,8-9,12,19H,3-4,6-7,10H2,(H,20,21,22)
InChIKeyNXVNFWJAYGZVER-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.01
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine

2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine (PubChem CID 164602374) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine
PubChem CID164602374
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine
SMILESFc1cc(Cl)ccc1OCc1nccc(NC2CCNCC2)n1
InChIInChI=1S/C16H18ClFN4O/c17-11-1-2-14(13(18)9-11)23-10-16-20-8-5-15(22-16)21-12-3-6-19-7-4-12/h1-2,5,8-9,12,19H,3-4,6-7,10H2,(H,20,21,22)
InChIKeyNXVNFWJAYGZVER-UHFFFAOYSA-N
XLogP3.01
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-2-fluorophenoxy)piperidine;hydrochloride
CID 46735703
2-[(4-chloro-2-fluorophenoxy)methyl]-3-methyl-6-piperidin-4-yloxypyridine
CID 171572934
N-(azepan-4-yl)-7-chloroquinolin-4-amine
CID 107173682
2-methyl-N-piperidin-4-ylpyrimidin-4-amine;dihydrochloride
CID 67373203
[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl] piperidine-4-carboxylate
CID 167494457
N-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]piperidin-4-amine
CID 114698096
N-(5-chloro-2-propoxyphenyl)piperidin-4-amine
CID 54907041
N-piperidin-4-yl-2-propan-2-ylpyrimidin-4-amine
CID 83838042
2-[(4-chloro-2-fluorophenoxy)methyl]azetidine
CID 84681387
2-[(4-chloro-2-fluorophenoxy)methyl]-6-(3-methylpiperidin-4-yl)oxypyridine
CID 170938654
2-chloro-5-fluoro-N-piperidin-4-ylpyrimidin-4-amine
CID 59210379
7-chloro-4-(piperidin-4-ylmethoxy)quinoline
CID 62348670

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine (CID 164602374) is 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine is Fc1cc(Cl)ccc1OCc1nccc(NC2CCNCC2)n1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine?
The InChIKey is NXVNFWJAYGZVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-11-1-2-14(13(18)9-11)23-10-16-20-8-5-15(22-16)21-12-3-6-19-7-4-12/h1-2,5,8-9,12,19H,3-4,6-7,10H2,(H,20,21,22).
What are the key properties of 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine?
2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine has a molecular weight of 336.80 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenoxy)methyl]-N-piperidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 164602374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).