N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine

C16H18ClN3O2 — CID 119065142

IUPACN-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
SMILESClc1ccccc1OCCNc1cc(C2CCOC2)ncn1
InChIInChI=1S/C16H18ClN3O2/c17-13-3-1-2-4-15(13)22-8-6-18-16-9-14(19-11-20-16)12-5-7-21-10-12/h1-4,9,11-12H,5-8,10H2,(H,18,19,20)
InChIKeyASDPURKMOAIHGP-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.12
Rot. Bonds6

About N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine

N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 119065142) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
PubChem CID119065142
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC NameN-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
SMILESClc1ccccc1OCCNc1cc(C2CCOC2)ncn1
InChIInChI=1S/C16H18ClN3O2/c17-13-3-1-2-4-15(13)22-8-6-18-16-9-14(19-11-20-16)12-5-7-21-10-12/h1-4,9,11-12H,5-8,10H2,(H,18,19,20)
InChIKeyASDPURKMOAIHGP-UHFFFAOYSA-N
XLogP3.12
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 119067292
N-[2-(2-methoxyphenyl)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
CID 125177138
N-[2-(2-ethoxyphenyl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126431410
6-[(3S)-oxolan-3-yl]-N-(3-phenylpropyl)pyrimidin-4-amine
CID 126447609
2-[[6-(oxolan-3-yl)pyrimidin-4-yl]amino]ethanol
CID 126848755
3-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethoxy]benzoic acid
CID 125165387
N-[2-(2-methylphenyl)ethyl]-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126453717
N'-[6-(oxolan-3-yl)pyrimidin-4-yl]propane-1,3-diamine
CID 126848768
N-(oxan-4-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126444261
4-N-[2-(2-fluorophenoxy)ethyl]-6-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 126424254
6-[(3S)-oxolan-3-yl]-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-amine
CID 126444749
N'-[6-(oxolan-3-yl)pyrimidin-4-yl]-N-pyridin-3-ylpropane-1,3-diamine
CID 119074868

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine (CID 119065142) is N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine is Clc1ccccc1OCCNc1cc(C2CCOC2)ncn1.
What is the InChIKey of N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
The InChIKey is ASDPURKMOAIHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-13-3-1-2-4-15(13)22-8-6-18-16-9-14(19-11-20-16)12-5-7-21-10-12/h1-4,9,11-12H,5-8,10H2,(H,18,19,20).
What are the key properties of N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine?
N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 319.79 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)ethyl]-6-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 119065142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).