tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate

C12H16ClF2N3O3 — CID 178041415

IUPACtert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1C(O)C(C)(F)F
InChIInChI=1S/C12H16ClF2N3O3/c1-11(2,3)21-10(20)18-9-6(7(19)12(4,14)15)8(13)16-5-17-9/h5,7,19H,1-4H3,(H,16,17,18,20)
InChIKeyHNUMYMVAKMENAM-UHFFFAOYSA-N
MW323.73 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate

tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate (PubChem CID 178041415) has the molecular formula C12H16ClF2N3O3 and a molecular weight of 323.73 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate
PubChem CID178041415
Molecular FormulaC12H16ClF2N3O3
Molecular Weight323.73 g/mol
Exact Mass323.08
IUPAC Nametert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1C(O)C(C)(F)F
InChIInChI=1S/C12H16ClF2N3O3/c1-11(2,3)21-10(20)18-9-6(7(19)12(4,14)15)8(13)16-5-17-9/h5,7,19H,1-4H3,(H,16,17,18,20)
InChIKeyHNUMYMVAKMENAM-UHFFFAOYSA-N
XLogP3.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-chloro-3-(2-cyclopropyl-2,2-difluoro-1-hydroxyethyl)-2-pyridinyl]carbamate
CID 178041763
tert-butyl N-(3,4-dichloro-2-pyridinyl)carbamate
CID 46318089
tert-butyl N-[6-(methylamino)pyrimidin-4-yl]carbamate
CID 86086992
tert-butyl N-(6-chloro-5-propan-2-ylpyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118598888
tert-butyl N-[5-(hydroxymethyl)pyrimidin-4-yl]carbamate
CID 141329462
tert-butyl N-(4-chloro-3-methoxy-2-pyridinyl)carbamate
CID 138106122
tert-butyl N-(5-bromo-6-chloro-3-hydroxy-2-pyridinyl)carbamate
CID 71743183
tert-butyl N-(2-oxo-1H-pyrazin-3-yl)carbamate
CID 20624434
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate
CID 59149477
tert-butyl N-[5-chloro-6-[[(1E,3E)-5-(dimethylamino)-3,4-dimethyl-5-oxopenta-1,3-dienyl]amino]pyrimidin-4-yl]carbamate
CID 138580711
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate (CID 178041415) is tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncnc(Cl)c1C(O)C(C)(F)F.
What is the InChIKey of tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate?
The InChIKey is HNUMYMVAKMENAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2N3O3/c1-11(2,3)21-10(20)18-9-6(7(19)12(4,14)15)8(13)16-5-17-9/h5,7,19H,1-4H3,(H,16,17,18,20).
What are the key properties of tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate?
tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate has a molecular weight of 323.73 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-(2,2-difluoro-1-hydroxypropyl)pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178041415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).