2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine

C15H13Cl2F2N3O — CID 87472336

IUPAC2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
SMILESFc1cc(F)c(Cl)c(O[C@@H](c2ncccn2)[C@H]2CCNC2)c1Cl
InChIInChI=1S/C15H13Cl2F2N3O/c16-11-9(18)6-10(19)12(17)14(11)23-13(8-2-5-20-7-8)15-21-3-1-4-22-15/h1,3-4,6,8,13,20H,2,5,7H2/t8-,13+/m0/s1
InChIKeyKRGBMAPMVJXPKX-ISVAXAHUSA-N
MW360.19 g/mol
LogP3.79
Rot. Bonds4

About 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine

2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine (PubChem CID 87472336) has the molecular formula C15H13Cl2F2N3O and a molecular weight of 360.19 g/mol. Its IUPAC name is 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
PubChem CID87472336
Molecular FormulaC15H13Cl2F2N3O
Molecular Weight360.19 g/mol
Exact Mass359.04
IUPAC Name2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
SMILESFc1cc(F)c(Cl)c(O[C@@H](c2ncccn2)[C@H]2CCNC2)c1Cl
InChIInChI=1S/C15H13Cl2F2N3O/c16-11-9(18)6-10(19)12(17)14(11)23-13(8-2-5-20-7-8)15-21-3-1-4-22-15/h1,3-4,6,8,13,20H,2,5,7H2/t8-,13+/m0/s1
InChIKeyKRGBMAPMVJXPKX-ISVAXAHUSA-N
XLogP3.79
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
The IUPAC name of 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine (CID 87472336) is 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine.
What is the SMILES notation for 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
The canonical SMILES for 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine is Fc1cc(F)c(Cl)c(O[C@@H](c2ncccn2)[C@H]2CCNC2)c1Cl.
What is the InChIKey of 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
The InChIKey is KRGBMAPMVJXPKX-ISVAXAHUSA-N. The full InChI is InChI=1S/C15H13Cl2F2N3O/c16-11-9(18)6-10(19)12(17)14(11)23-13(8-2-5-20-7-8)15-21-3-1-4-22-15/h1,3-4,6,8,13,20H,2,5,7H2/t8-,13+/m0/s1.
What are the key properties of 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine?
2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine has a molecular weight of 360.19 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2,6-dichloro-3,5-difluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyrimidine is sourced from PubChem (CID 87472336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).