tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C24H26F5N5O3 — CID 152539408

IUPACtert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C[C@@](C)(c2cccc(Nc3c(N)ccc(F)c3C(F)(F)F)c2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26F5N5O3/c1-22(2,3)37-21(36)32-20-33-23(4,11-16(35)34(20)5)12-7-6-8-15(18(12)26)31-19-14(30)10-9-13(25)17(19)24(27,28)29/h6-10,31H,11,30H2,1-5H3,(H,32,33,36)/t23-/m0/s1
InChIKeyYLFMYYQQCIKRFY-QHCPKHFHSA-N
MW527.49 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 152539408) has the molecular formula C24H26F5N5O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID152539408
Molecular FormulaC24H26F5N5O3
Molecular Weight527.49 g/mol
Exact Mass527.20
IUPAC Nametert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESCN1C(=O)C[C@@](C)(c2cccc(Nc3c(N)ccc(F)c3C(F)(F)F)c2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H26F5N5O3/c1-22(2,3)37-21(36)32-20-33-23(4,11-16(35)34(20)5)12-7-6-8-15(18(12)26)31-19-14(30)10-9-13(25)17(19)24(27,28)29/h6-10,31H,11,30H2,1-5H3,(H,32,33,36)/t23-/m0/s1
InChIKeyYLFMYYQQCIKRFY-QHCPKHFHSA-N
XLogP5.27
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 152539408) is tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is CN1C(=O)C[C@@](C)(c2cccc(Nc3c(N)ccc(F)c3C(F)(F)F)c2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is YLFMYYQQCIKRFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26F5N5O3/c1-22(2,3)37-21(36)32-20-33-23(4,11-16(35)34(20)5)12-7-6-8-15(18(12)26)31-19-14(30)10-9-13(25)17(19)24(27,28)29/h6-10,31H,11,30H2,1-5H3,(H,32,33,36)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 527.49 g/mol, XLogP of 5.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-[3-[6-amino-3-fluoro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 152539408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).