tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate

C11H13ClF2N6O2 — CID 178043220

IUPACtert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@@H](N=[N+]=[N-])C(F)F
InChIInChI=1S/C11H13ClF2N6O2/c1-11(2,3)22-10(21)18-9-5(7(12)16-4-17-9)6(8(13)14)19-20-15/h4,6,8H,1-3H3,(H,16,17,18,21)/t6-/m1/s1
InChIKeyCHHBUMRZANWCBD-ZCFIWIBFSA-N
MW334.71 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate

tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate (PubChem CID 178043220) has the molecular formula C11H13ClF2N6O2 and a molecular weight of 334.71 g/mol. Its IUPAC name is tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate
PubChem CID178043220
Molecular FormulaC11H13ClF2N6O2
Molecular Weight334.71 g/mol
Exact Mass334.08
IUPAC Nametert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@@H](N=[N+]=[N-])C(F)F
InChIInChI=1S/C11H13ClF2N6O2/c1-11(2,3)22-10(21)18-9-5(7(12)16-4-17-9)6(8(13)14)19-20-15/h4,6,8H,1-3H3,(H,16,17,18,21)/t6-/m1/s1
InChIKeyCHHBUMRZANWCBD-ZCFIWIBFSA-N
XLogP4.09
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate (CID 178043220) is tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@@H](N=[N+]=[N-])C(F)F.
What is the InChIKey of tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate?
The InChIKey is CHHBUMRZANWCBD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13ClF2N6O2/c1-11(2,3)22-10(21)18-9-5(7(12)16-4-17-9)6(8(13)14)19-20-15/h4,6,8H,1-3H3,(H,16,17,18,21)/t6-/m1/s1.
What are the key properties of tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate?
tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate has a molecular weight of 334.71 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1R)-1-azido-2,2-difluoroethyl]-6-chloropyrimidin-4-yl]carbamate is sourced from PubChem (CID 178043220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).