3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one

C16H23ClN4O2 — CID 154767300

IUPAC3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(CNc2ncc(Cl)cn2)C2CCOCC2)C1
InChIInChI=1S/C16H23ClN4O2/c1-11-9-21(10-11)15(22)14(12-2-4-23-5-3-12)8-20-16-18-6-13(17)7-19-16/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,18,19,20)
InChIKeyGVVRWUHPMXJSQP-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.06
Rot. Bonds5

About 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one

3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one (PubChem CID 154767300) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one
PubChem CID154767300
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Name3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(CNc2ncc(Cl)cn2)C2CCOCC2)C1
InChIInChI=1S/C16H23ClN4O2/c1-11-9-21(10-11)15(22)14(12-2-4-23-5-3-12)8-20-16-18-6-13(17)7-19-16/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,18,19,20)
InChIKeyGVVRWUHPMXJSQP-UHFFFAOYSA-N
XLogP2.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one?
The IUPAC name of 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one (CID 154767300) is 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one?
The canonical SMILES for 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one is CC1CN(C(=O)C(CNc2ncc(Cl)cn2)C2CCOCC2)C1.
What is the InChIKey of 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one?
The InChIKey is GVVRWUHPMXJSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-11-9-21(10-11)15(22)14(12-2-4-23-5-3-12)8-20-16-18-6-13(17)7-19-16/h6-7,11-12,14H,2-5,8-10H2,1H3,(H,18,19,20).
What are the key properties of 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one?
3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one has a molecular weight of 338.84 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-2-yl)amino]-1-(3-methylazetidin-1-yl)-2-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 154767300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).