tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

C25H29FN6O6 — CID 89434587

IUPACtert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C25H29FN6O6/c1-14-9-10-16(32(35)36)12-17(14)20-27-13-18(26)21(28-20)30(22(33)37-24(3,4)5)19-11-15(2)31(29-19)23(34)38-25(6,7)8/h9-13H,1-8H3
InChIKeySFTNJJBSQLFQPT-UHFFFAOYSA-N
MW528.54 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 89434587) has the molecular formula C25H29FN6O6 and a molecular weight of 528.54 g/mol. Its IUPAC name is tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID89434587
Molecular FormulaC25H29FN6O6
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Nametert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C25H29FN6O6/c1-14-9-10-16(32(35)36)12-17(14)20-27-13-18(26)21(28-20)30(22(33)37-24(3,4)5)19-11-15(2)31(29-19)23(34)38-25(6,7)8/h9-13H,1-8H3
InChIKeySFTNJJBSQLFQPT-UHFFFAOYSA-N
XLogP5.86
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (CID 89434587) is tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is Cc1ccc([N+](=O)[O-])cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is SFTNJJBSQLFQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O6/c1-14-9-10-16(32(35)36)12-17(14)20-27-13-18(26)21(28-20)30(22(33)37-24(3,4)5)19-11-15(2)31(29-19)23(34)38-25(6,7)8/h9-13H,1-8H3.
What are the key properties of tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 528.54 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-fluoro-2-(2-methyl-5-nitrophenyl)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 89434587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).