tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate

C28H36F2N6O5 — CID 70251993

IUPACtert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate
SMILESC=C(C)OCc1nc(N2CC/N=C(/NC(=O)OC(C)(C)C)N(C)C(=O)C(c3ccc(F)cc3F)C2)nc(OC)c1C
InChIInChI=1S/C28H36F2N6O5/c1-16(2)40-15-22-17(3)23(39-8)33-26(32-22)36-12-11-31-25(34-27(38)41-28(4,5)6)35(7)24(37)20(14-36)19-10-9-18(29)13-21(19)30/h9-10,13,20H,1,11-12,14-15H2,2-8H3,(H,31,34,38)
InChIKeyVJDIEMRCSVOLMI-UHFFFAOYSA-N
MW574.63 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate

tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate (PubChem CID 70251993) has the molecular formula C28H36F2N6O5 and a molecular weight of 574.63 g/mol. Its IUPAC name is tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate
PubChem CID70251993
Molecular FormulaC28H36F2N6O5
Molecular Weight574.63 g/mol
Exact Mass574.27
IUPAC Nametert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate
SMILESC=C(C)OCc1nc(N2CC/N=C(/NC(=O)OC(C)(C)C)N(C)C(=O)C(c3ccc(F)cc3F)C2)nc(OC)c1C
InChIInChI=1S/C28H36F2N6O5/c1-16(2)40-15-22-17(3)23(39-8)33-26(32-22)36-12-11-31-25(34-27(38)41-28(4,5)6)35(7)24(37)20(14-36)19-10-9-18(29)13-21(19)30/h9-10,13,20H,1,11-12,14-15H2,2-8H3,(H,31,34,38)
InChIKeyVJDIEMRCSVOLMI-UHFFFAOYSA-N
XLogP4.06
TPSA118.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate (CID 70251993) is tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate is C=C(C)OCc1nc(N2CC/N=C(/NC(=O)OC(C)(C)C)N(C)C(=O)C(c3ccc(F)cc3F)C2)nc(OC)c1C.
What is the InChIKey of tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate?
The InChIKey is VJDIEMRCSVOLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O5/c1-16(2)40-15-22-17(3)23(39-8)33-26(32-22)36-12-11-31-25(34-27(38)41-28(4,5)6)35(7)24(37)20(14-36)19-10-9-18(29)13-21(19)30/h9-10,13,20H,1,11-12,14-15H2,2-8H3,(H,31,34,38).
What are the key properties of tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate?
tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate has a molecular weight of 574.63 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(2,4-difluorophenyl)-6-[4-methoxy-5-methyl-6-(prop-1-en-2-yloxymethyl)pyrimidin-2-yl]-1-methyl-9-oxo-4,5,7,8-tetrahydro-1,3,6-triazonin-2-yl]carbamate is sourced from PubChem (CID 70251993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).