tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate

C17H20F2N4O2 — CID 134192426

IUPACtert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(C(C)(F)F)nc2)ncn1
InChIInChI=1S/C17H20F2N4O2/c1-16(2,3)25-15(24)21-9-12-7-13(23-10-22-12)11-5-6-14(20-8-11)17(4,18)19/h5-8,10H,9H2,1-4H3,(H,21,24)
InChIKeyWINHFCIWOBZERR-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate

tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate (PubChem CID 134192426) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate
PubChem CID134192426
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Nametert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2ccc(C(C)(F)F)nc2)ncn1
InChIInChI=1S/C17H20F2N4O2/c1-16(2,3)25-15(24)21-9-12-7-13(23-10-22-12)11-5-6-14(20-8-11)17(4,18)19/h5-8,10H,9H2,1-4H3,(H,21,24)
InChIKeyWINHFCIWOBZERR-UHFFFAOYSA-N
XLogP3.67
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylamino]ethyl] N-(1,1-dideuterio-2-methylpropan-2-yl)carbamate
CID 140680310
2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 118222658
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122262550
tert-butyl 2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-methylazetidine-1-carboxylate
CID 122462463
4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]benzoic acid
CID 18617692
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 123960896
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122262463
(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439717
2-[(3-fluorophenyl)sulfonyl-propan-2-ylamino]-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 152500555
tert-butyl (2S,4R)-4-fluoro-2-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122439716
tert-butyl (2S,3S)-3-hydroxy-2-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]pyrrolidine-1-carboxylate
CID 157379468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate (CID 134192426) is tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2ccc(C(C)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate?
The InChIKey is WINHFCIWOBZERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-16(2,3)25-15(24)21-9-12-7-13(23-10-22-12)11-5-6-14(20-8-11)17(4,18)19/h5-8,10H,9H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate?
tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate has a molecular weight of 350.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[6-(1,1-difluoroethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]carbamate is sourced from PubChem (CID 134192426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).