tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C21H24F3N3O3 — CID 171655050

IUPACtert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCc1cc(CNc2cnc3n(c2=O)[C@H](C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O3/c1-12-7-13(9-14(8-12)21(22,23)24)10-25-15-11-26-17-6-5-16(27(17)18(15)28)19(29)30-20(2,3)4/h7-9,11,16,25H,5-6,10H2,1-4H3/t16-/m0/s1
InChIKeyXVVTVNNXXAWIME-INIZCTEOSA-N
MW423.44 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 171655050) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID171655050
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nametert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCc1cc(CNc2cnc3n(c2=O)[C@H](C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N3O3/c1-12-7-13(9-14(8-12)21(22,23)24)10-25-15-11-26-17-6-5-16(27(17)18(15)28)19(29)30-20(2,3)4/h7-9,11,16,25H,5-6,10H2,1-4H3/t16-/m0/s1
InChIKeyXVVTVNNXXAWIME-INIZCTEOSA-N
XLogP4.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 171655050) is tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is Cc1cc(CNc2cnc3n(c2=O)[C@H](C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is XVVTVNNXXAWIME-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-12-7-13(9-14(8-12)21(22,23)24)10-25-15-11-26-17-6-5-16(27(17)18(15)28)19(29)30-20(2,3)4/h7-9,11,16,25H,5-6,10H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-3-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 171655050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).