tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H26F2N4O4 — CID 122534123

IUPACtert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(CF)nc2)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F2N4O4/c1-20(2,3)30-18(28)27(19(29)31-21(4,5)6)12-13-7-16(24-11-15(13)23)14-9-25-17(8-22)26-10-14/h7,9-11H,8,12H2,1-6H3
InChIKeyUCIXGPJGYWJYIC-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122534123) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122534123
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Nametert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(CF)nc2)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H26F2N4O4/c1-20(2,3)30-18(28)27(19(29)31-21(4,5)6)12-13-7-16(24-11-15(13)23)14-9-25-17(8-22)26-10-14/h7,9-11H,8,12H2,1-6H3
InChIKeyUCIXGPJGYWJYIC-UHFFFAOYSA-N
XLogP4.82
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 71454111
3-[5-[2-(3,4-Difluorophenyl)ethynyl]-2-pyridinyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 53494573
US9221802, Ref. Ex. 81
CID 58464047
1-{3-[2-(4-Fluorophenyl)-4-pyrimidinyl]piperidino}-1-propanone
CID 53137676
2-Methyl-1-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 16670178
1-[3-(5-Pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 16671928
1-{3-[2-(3-Fluorophenyl)-4-pyrimidinyl]piperidino}-1-ethanone
CID 53013968
2-Ethyl-1-{3-[2-(4-fluorophenyl)pyrimidin-4-YL]piperidin-1-YL}butan-1-one
CID 53137663
4-[1-(Cyclopropylcarbonyl)piperidin-3-yl]-2-(4-fluorophenyl)pyrimidine
CID 53137666
1-[3-[2-(4-Fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53137677
2-(4-Fluorophenyl)-4-(1-isobutyrylpiperidin-3-yl)pyrimidine
CID 53137678
1-[3-[2-(3-Fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 53137704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122534123) is tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(CF)nc2)ncc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UCIXGPJGYWJYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-20(2,3)30-18(28)27(19(29)31-21(4,5)6)12-13-7-16(24-11-15(13)23)14-9-25-17(8-22)26-10-14/h7,9-11H,8,12H2,1-6H3.
What are the key properties of tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 436.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-fluoro-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122534123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).