tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate

C19H27FN4O3 — CID 57496584

IUPACtert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(N)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN4O3/c1-17(2,3)27-16(26)22-15-23-19(6,18(4,5)14(25)24(15)7)12-10-11(21)8-9-13(12)20/h8-10H,21H2,1-7H3,(H,22,23,26)/t19-/m1/s1
InChIKeyBPOAQQPCHZBWDU-LJQANCHMSA-N
MW378.45 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate

tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate (PubChem CID 57496584) has the molecular formula C19H27FN4O3 and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate
PubChem CID57496584
Molecular FormulaC19H27FN4O3
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Nametert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(N)ccc2F)N=C1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27FN4O3/c1-17(2,3)27-16(26)22-15-23-19(6,18(4,5)14(25)24(15)7)12-10-11(21)8-9-13(12)20/h8-10H,21H2,1-7H3,(H,22,23,26)/t19-/m1/s1
InChIKeyBPOAQQPCHZBWDU-LJQANCHMSA-N
XLogP3.00
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate (CID 57496584) is tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate is CN1C(=O)C(C)(C)[C@@](C)(c2cc(N)ccc2F)N=C1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
The InChIKey is BPOAQQPCHZBWDU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27FN4O3/c1-17(2,3)27-16(26)22-15-23-19(6,18(4,5)14(25)24(15)7)12-10-11(21)8-9-13(12)20/h8-10H,21H2,1-7H3,(H,22,23,26)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate?
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate has a molecular weight of 378.45 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-1,4,5,5-tetramethyl-6-oxopyrimidin-2-yl]carbamate is sourced from PubChem (CID 57496584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).