(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane

C17H19ClN4O — CID 87174467

IUPAC(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4ccc(Cl)nc4)[C@H]3C2)nc1
InChIInChI=1S/C17H19ClN4O/c1-2-11-5-20-17(21-6-11)22-8-13-14(9-22)15(13)10-23-12-3-4-16(18)19-7-12/h3-7,13-15H,2,8-10H2,1H3/t13-,14?,15?/m0/s1
InChIKeyBBOJBXLVRQSOLH-NFOMZHRRSA-N
MW330.82 g/mol
LogP2.85
Rot. Bonds5

About (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane

(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane (PubChem CID 87174467) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
PubChem CID87174467
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
SMILESCCc1cnc(N2CC3C(COc4ccc(Cl)nc4)[C@H]3C2)nc1
InChIInChI=1S/C17H19ClN4O/c1-2-11-5-20-17(21-6-11)22-8-13-14(9-22)15(13)10-23-12-3-4-16(18)19-7-12/h3-7,13-15H,2,8-10H2,1H3/t13-,14?,15?/m0/s1
InChIKeyBBOJBXLVRQSOLH-NFOMZHRRSA-N
XLogP2.85
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane (CID 87174467) is (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane is CCc1cnc(N2CC3C(COc4ccc(Cl)nc4)[C@H]3C2)nc1.
What is the InChIKey of (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is BBOJBXLVRQSOLH-NFOMZHRRSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-2-11-5-20-17(21-6-11)22-8-13-14(9-22)15(13)10-23-12-3-4-16(18)19-7-12/h3-7,13-15H,2,8-10H2,1H3/t13-,14?,15?/m0/s1.
What are the key properties of (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane?
(5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 330.82 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(6-chloro-3-pyridinyl)oxymethyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 87174467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).