tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H22Cl2FN5O2 — CID 155233383

IUPACtert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=N/C(Cl)=C(/F)c1nc(Cl)nc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H22Cl2FN5O2/c1-9-13(12(21)14(19)22-5)23-16(20)24-15(9)25-7-11-6-10(25)8-26(11)17(27)28-18(2,3)4/h10-11H,5-8H2,1-4H3/b14-12+
InChIKeyRLNYDGOCFHCSMY-WYMLVPIESA-N
MW430.31 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 155233383) has the molecular formula C18H22Cl2FN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID155233383
Molecular FormulaC18H22Cl2FN5O2
Molecular Weight430.31 g/mol
Exact Mass429.11
IUPAC Nametert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=N/C(Cl)=C(/F)c1nc(Cl)nc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C18H22Cl2FN5O2/c1-9-13(12(21)14(19)22-5)23-16(20)24-15(9)25-7-11-6-10(25)8-26(11)17(27)28-18(2,3)4/h10-11H,5-8H2,1-4H3/b14-12+
InChIKeyRLNYDGOCFHCSMY-WYMLVPIESA-N
XLogP4.17
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl (1S,4S)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66877515
tert-butyl (1R,4R)-5-(4-acetyl-3-chlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177948
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155038371
tert-butyl (1R,4R)-5-[6-(3-hydroxypropyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155391251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 155233383) is tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C=N/C(Cl)=C(/F)c1nc(Cl)nc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RLNYDGOCFHCSMY-WYMLVPIESA-N. The full InChI is InChI=1S/C18H22Cl2FN5O2/c1-9-13(12(21)14(19)22-5)23-16(20)24-15(9)25-7-11-6-10(25)8-26(11)17(27)28-18(2,3)4/h10-11H,5-8H2,1-4H3/b14-12+.
What are the key properties of tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 430.31 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-chloro-6-[(Z)-2-chloro-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 155233383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).