N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine

C16H17BrF2N4O2S — CID 177057195

IUPACN-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESO=S(c1cccc(Br)c1)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C16H17BrF2N4O2S/c17-11-2-1-3-14(8-11)26(24)23-6-4-12(5-7-23)22-16-20-9-13(10-21-16)25-15(18)19/h1-3,8-10,12,15H,4-7H2,(H,20,21,22)
InChIKeyCZVCTGVMCBZNGS-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.44
Rot. Bonds6

About N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine

N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine (PubChem CID 177057195) has the molecular formula C16H17BrF2N4O2S and a molecular weight of 447.31 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
PubChem CID177057195
Molecular FormulaC16H17BrF2N4O2S
Molecular Weight447.31 g/mol
Exact Mass446.02
IUPAC NameN-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine
SMILESO=S(c1cccc(Br)c1)N1CCC(Nc2ncc(OC(F)F)cn2)CC1
InChIInChI=1S/C16H17BrF2N4O2S/c17-11-2-1-3-14(8-11)26(24)23-6-4-12(5-7-23)22-16-20-9-13(10-21-16)25-15(18)19/h1-3,8-10,12,15H,4-7H2,(H,20,21,22)
InChIKeyCZVCTGVMCBZNGS-UHFFFAOYSA-N
XLogP3.44
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine (CID 177057195) is N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine is O=S(c1cccc(Br)c1)N1CCC(Nc2ncc(OC(F)F)cn2)CC1.
What is the InChIKey of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
The InChIKey is CZVCTGVMCBZNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N4O2S/c17-11-2-1-3-14(8-11)26(24)23-6-4-12(5-7-23)22-16-20-9-13(10-21-16)25-15(18)19/h1-3,8-10,12,15H,4-7H2,(H,20,21,22).
What are the key properties of N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine?
N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine has a molecular weight of 447.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)sulfinylpiperidin-4-yl]-5-(difluoromethoxy)pyrimidin-2-amine is sourced from PubChem (CID 177057195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).