1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one

C22H20ClN5O2 — CID 160524964

IUPAC1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(Cc2cncc(-c3cnc(Oc4cccc(Cl)c4)nc3)n2)C1
InChIInChI=1S/C22H20ClN5O2/c1-3-20(29)28-13-22(2,14-28)8-17-11-24-12-19(27-17)15-9-25-21(26-10-15)30-18-6-4-5-16(23)7-18/h3-7,9-12H,1,8,13-14H2,2H3
InChIKeyQUTOXKDCAMQXNW-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.96
Rot. Bonds6

About 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one

1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one (PubChem CID 160524964) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one
PubChem CID160524964
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(Cc2cncc(-c3cnc(Oc4cccc(Cl)c4)nc3)n2)C1
InChIInChI=1S/C22H20ClN5O2/c1-3-20(29)28-13-22(2,14-28)8-17-11-24-12-19(27-17)15-9-25-21(26-10-15)30-18-6-4-5-16(23)7-18/h3-7,9-12H,1,8,13-14H2,2H3
InChIKeyQUTOXKDCAMQXNW-UHFFFAOYSA-N
XLogP3.96
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one (CID 160524964) is 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(Cc2cncc(-c3cnc(Oc4cccc(Cl)c4)nc3)n2)C1.
What is the InChIKey of 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
The InChIKey is QUTOXKDCAMQXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-3-20(29)28-13-22(2,14-28)8-17-11-24-12-19(27-17)15-9-25-21(26-10-15)30-18-6-4-5-16(23)7-18/h3-7,9-12H,1,8,13-14H2,2H3.
What are the key properties of 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one has a molecular weight of 421.89 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160524964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).