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

C11H14ClF2N3O3 — CID 178041445

IUPACtert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@H](O)C(F)F
InChIInChI=1S/C11H14ClF2N3O3/c1-11(2,3)20-10(19)17-9-5(6(18)8(13)14)7(12)15-4-16-9/h4,6,8,18H,1-3H3,(H,15,16,17,19)/t6-/m0/s1
InChIKeyBXVCVWAJIDRPFS-LURJTMIESA-N
MW309.70 g/mol
LogP2.78
Rot. Bonds3

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

tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate (PubChem CID 178041445) has the molecular formula C11H14ClF2N3O3 and a molecular weight of 309.70 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
PubChem CID178041445
Molecular FormulaC11H14ClF2N3O3
Molecular Weight309.70 g/mol
Exact Mass309.07
IUPAC Nametert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@H](O)C(F)F
InChIInChI=1S/C11H14ClF2N3O3/c1-11(2,3)20-10(19)17-9-5(6(18)8(13)14)7(12)15-4-16-9/h4,6,8,18H,1-3H3,(H,15,16,17,19)/t6-/m0/s1
InChIKeyBXVCVWAJIDRPFS-LURJTMIESA-N
XLogP2.78
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate (CID 178041445) is tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@H](O)C(F)F.
What is the InChIKey of tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
The InChIKey is BXVCVWAJIDRPFS-LURJTMIESA-N. The full InChI is InChI=1S/C11H14ClF2N3O3/c1-11(2,3)20-10(19)17-9-5(6(18)8(13)14)7(12)15-4-16-9/h4,6,8,18H,1-3H3,(H,15,16,17,19)/t6-/m0/s1.
What are the key properties of tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
tert-butyl N-[6-chloro-5-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate has a molecular weight of 309.70 g/mol, XLogP of 2.78, 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-[(1S)-2,2-difluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178041445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).