4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C17H18Cl2F2N4O2 — CID 146214972

IUPAC4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(OC(F)F)c(Cl)cc2Cl)nc(N)n1
InChIInChI=1S/C17H18Cl2F2N4O2/c1-9-5-15(24-17(22)23-9)25-3-2-4-26-8-13(25)10-6-14(27-16(20)21)12(19)7-11(10)18/h5-7,13,16H,2-4,8H2,1H3,(H2,22,23,24)
InChIKeyIFHJQYSJQYLPQW-UHFFFAOYSA-N
MW419.26 g/mol
LogP4.24
Rot. Bonds4

About 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146214972) has the molecular formula C17H18Cl2F2N4O2 and a molecular weight of 419.26 g/mol. Its IUPAC name is 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146214972
Molecular FormulaC17H18Cl2F2N4O2
Molecular Weight419.26 g/mol
Exact Mass418.08
IUPAC Name4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(OC(F)F)c(Cl)cc2Cl)nc(N)n1
InChIInChI=1S/C17H18Cl2F2N4O2/c1-9-5-15(24-17(22)23-9)25-3-2-4-26-8-13(25)10-6-14(27-16(20)21)12(19)7-11(10)18/h5-7,13,16H,2-4,8H2,1H3,(H2,22,23,24)
InChIKeyIFHJQYSJQYLPQW-UHFFFAOYSA-N
XLogP4.24
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146214972) is 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2cc(OC(F)F)c(Cl)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is IFHJQYSJQYLPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F2N4O2/c1-9-5-15(24-17(22)23-9)25-3-2-4-26-8-13(25)10-6-14(27-16(20)21)12(19)7-11(10)18/h5-7,13,16H,2-4,8H2,1H3,(H2,22,23,24).
What are the key properties of 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 419.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,4-dichloro-5-(difluoromethoxy)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146214972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).