tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate

C18H19BrF4N4O3 — CID 170782568

IUPACtert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(CCc2ncnc(OCC(F)(F)F)c2Br)c(F)c1
InChIInChI=1S/C18H19BrF4N4O3/c1-17(2,3)30-16(28)27-10-6-11(20)12(24-7-10)4-5-13-14(19)15(26-9-25-13)29-8-18(21,22)23/h6-7,9H,4-5,8H2,1-3H3,(H,27,28)
InChIKeyFAKAWIOZTLUIPQ-UHFFFAOYSA-N
MW495.27 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate

tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate (PubChem CID 170782568) has the molecular formula C18H19BrF4N4O3 and a molecular weight of 495.27 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate
PubChem CID170782568
Molecular FormulaC18H19BrF4N4O3
Molecular Weight495.27 g/mol
Exact Mass494.06
IUPAC Nametert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(CCc2ncnc(OCC(F)(F)F)c2Br)c(F)c1
InChIInChI=1S/C18H19BrF4N4O3/c1-17(2,3)30-16(28)27-10-6-11(20)12(24-7-10)4-5-13-14(19)15(26-9-25-13)29-8-18(21,22)23/h6-7,9H,4-5,8H2,1-3H3,(H,27,28)
InChIKeyFAKAWIOZTLUIPQ-UHFFFAOYSA-N
XLogP4.85
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.27
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782455
tert-butyl N-[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782476
methyl (2S)-3-(5-bromo-3-fluoro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166544611
tert-butyl N-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]carbamate
CID 91756947
tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid
CID 159607764
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 165441031
tert-butyl N-[4-[5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
CID 170782549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate (CID 170782568) is tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnc(CCc2ncnc(OCC(F)(F)F)c2Br)c(F)c1.
What is the InChIKey of tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate?
The InChIKey is FAKAWIOZTLUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF4N4O3/c1-17(2,3)30-16(28)27-10-6-11(20)12(24-7-10)4-5-13-14(19)15(26-9-25-13)29-8-18(21,22)23/h6-7,9H,4-5,8H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate?
tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate has a molecular weight of 495.27 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[5-bromo-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-5-fluoro-3-pyridinyl]carbamate is sourced from PubChem (CID 170782568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).