2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone

C14H12Cl3N3O3 — CID 118238179

IUPAC2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone
SMILESCNc1nc(Cl)ncc1OCC(=O)c1cc(Cl)c(OC)cc1Cl
InChIInChI=1S/C14H12Cl3N3O3/c1-18-13-12(5-19-14(17)20-13)23-6-10(21)7-3-9(16)11(22-2)4-8(7)15/h3-5H,6H2,1-2H3,(H,18,19,20)
InChIKeyHNTHZOGHXWFEDZ-UHFFFAOYSA-N
MW376.63 g/mol
LogP3.75
Rot. Bonds6

About 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone

2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone (PubChem CID 118238179) has the molecular formula C14H12Cl3N3O3 and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone
PubChem CID118238179
Molecular FormulaC14H12Cl3N3O3
Molecular Weight376.63 g/mol
Exact Mass374.99
IUPAC Name2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone
SMILESCNc1nc(Cl)ncc1OCC(=O)c1cc(Cl)c(OC)cc1Cl
InChIInChI=1S/C14H12Cl3N3O3/c1-18-13-12(5-19-14(17)20-13)23-6-10(21)7-3-9(16)11(22-2)4-8(7)15/h3-5H,6H2,1-2H3,(H,18,19,20)
InChIKeyHNTHZOGHXWFEDZ-UHFFFAOYSA-N
XLogP3.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 53.75
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-(2,5-dichloro-4-methoxyphenyl)ethanone?
The IUPAC name of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone (CID 118238179) is 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone is CNc1nc(Cl)ncc1OCC(=O)c1cc(Cl)c(OC)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone?
The InChIKey is HNTHZOGHXWFEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3O3/c1-18-13-12(5-19-14(17)20-13)23-6-10(21)7-3-9(16)11(22-2)4-8(7)15/h3-5H,6H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone?
2-[2-chloro-4-(methylamino)pyrimidin-5-yl]oxy-1-(2,5-dichloro-4-methoxyphenyl)ethanone has a molecular weight of 376.63 g/mol, XLogP of 3.75, 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-(2,5-dichloro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 118238179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).