(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine

C16H18ClN3O2 — CID 70818782

IUPAC(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine
SMILESN[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(Cl)cn2)cc1
InChIInChI=1S/C16H18ClN3O2/c17-13-7-19-16(20-8-13)11-1-3-14(4-2-11)22-9-12-5-6-21-10-15(12)18/h1-4,7-8,12,15H,5-6,9-10,18H2/t12-,15+/m1/s1
InChIKeyAZSOGLJLOICWQQ-DOMZBBRYSA-N
MW319.79 g/mol
LogP2.54
Rot. Bonds4

About (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine

(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine (PubChem CID 70818782) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine
PubChem CID70818782
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine
SMILESN[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(Cl)cn2)cc1
InChIInChI=1S/C16H18ClN3O2/c17-13-7-19-16(20-8-13)11-1-3-14(4-2-11)22-9-12-5-6-21-10-15(12)18/h1-4,7-8,12,15H,5-6,9-10,18H2/t12-,15+/m1/s1
InChIKeyAZSOGLJLOICWQQ-DOMZBBRYSA-N
XLogP2.54
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine?
The IUPAC name of (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine (CID 70818782) is (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine.
What is the SMILES notation for (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine?
The canonical SMILES for (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine is N[C@H]1COCC[C@@H]1COc1ccc(-c2ncc(Cl)cn2)cc1.
What is the InChIKey of (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine?
The InChIKey is AZSOGLJLOICWQQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-13-7-19-16(20-8-13)11-1-3-14(4-2-11)22-9-12-5-6-21-10-15(12)18/h1-4,7-8,12,15H,5-6,9-10,18H2/t12-,15+/m1/s1.
What are the key properties of (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine?
(3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine has a molecular weight of 319.79 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-(5-chloropyrimidin-2-yl)phenoxy]methyl]oxan-3-amine is sourced from PubChem (CID 70818782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).