2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone

C15H16ClN3O3 — CID 118237969

IUPAC2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone
SMILESCNc1nc(Cl)ncc1OCC(=O)c1cc(OC)ccc1C
InChIInChI=1S/C15H16ClN3O3/c1-9-4-5-10(21-3)6-11(9)12(20)8-22-13-7-18-15(16)19-14(13)17-2/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyYJMCMCWNMNSVCI-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.75
Rot. Bonds6

About 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone

2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone (PubChem CID 118237969) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone
PubChem CID118237969
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone
SMILESCNc1nc(Cl)ncc1OCC(=O)c1cc(OC)ccc1C
InChIInChI=1S/C15H16ClN3O3/c1-9-4-5-10(21-3)6-11(9)12(20)8-22-13-7-18-15(16)19-14(13)17-2/h4-7H,8H2,1-3H3,(H,17,18,19)
InChIKeyYJMCMCWNMNSVCI-UHFFFAOYSA-N
XLogP2.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone?
The IUPAC name of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone (CID 118237969) is 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone?
The canonical SMILES for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone is CNc1nc(Cl)ncc1OCC(=O)c1cc(OC)ccc1C.
What is the InChIKey of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone?
The InChIKey is YJMCMCWNMNSVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-9-4-5-10(21-3)6-11(9)12(20)8-22-13-7-18-15(16)19-14(13)17-2/h4-7H,8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone?
2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone has a molecular weight of 321.76 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(5-methoxy-2-methylphenyl)ethanone is sourced from PubChem (CID 118237969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).