[2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate

C18H20F3N5O3 — CID 140680310

IUPAC[2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate
SMILES[2H]C([2H])C(C)(C)NC(=O)OCC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C18H20F3N5O3/c1-17(2,3)26-16(28)29-9-15(27)23-8-12-6-13(25-10-24-12)11-4-5-14(22-7-11)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,23,27)(H,26,28)/i1D2
InChIKeyLWHWBHHROMFTNG-DICFDUPASA-N
MW413.40 g/mol
LogP2.70
Rot. Bonds5

About [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate

[2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate (PubChem CID 140680310) has the molecular formula C18H20F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate
PubChem CID140680310
Molecular FormulaC18H20F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name[2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate
SMILES[2H]C([2H])C(C)(C)NC(=O)OCC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C18H20F3N5O3/c1-17(2,3)26-16(28)29-9-15(27)23-8-12-6-13(25-10-24-12)11-4-5-14(22-7-11)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,23,27)(H,26,28)/i1D2
InChIKeyLWHWBHHROMFTNG-DICFDUPASA-N
XLogP2.70
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 118222658
tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate
CID 134192426
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122262550
2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 152500555
1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 123960896
(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439717
(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019992
tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379468
4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123228432
1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 160986541
tert-butyl (2R,3S)-3-fluoro-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379470
4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008042

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate?
The IUPAC name of [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate (CID 140680310) is [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate?
The canonical SMILES for [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate is [2H]C([2H])C(C)(C)NC(=O)OCC(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate?
The InChIKey is LWHWBHHROMFTNG-DICFDUPASA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-17(2,3)26-16(28)29-9-15(27)23-8-12-6-13(25-10-24-12)11-4-5-14(22-7-11)18(19,20)21/h4-7,10H,8-9H2,1-3H3,(H,23,27)(H,26,28)/i1D2.
What are the key properties of [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate?
[2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate has a molecular weight of 413.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 140680310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).