tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

C20H22FN7O4 — CID 71538371

IUPACtert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2F)n[nH]1
InChIInChI=1S/C20H22FN7O4/c1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5/h6-10H,1-5H3,(H,25,26)(H,22,23,24)
InChIKeyZVYFCJKYXGRVPF-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (PubChem CID 71538371) has the molecular formula C20H22FN7O4 and a molecular weight of 443.44 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
PubChem CID71538371
Molecular FormulaC20H22FN7O4
Molecular Weight443.44 g/mol
Exact Mass443.17
IUPAC Nametert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2F)n[nH]1
InChIInChI=1S/C20H22FN7O4/c1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5/h6-10H,1-5H3,(H,25,26)(H,22,23,24)
InChIKeyZVYFCJKYXGRVPF-UHFFFAOYSA-N
XLogP4.68
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (CID 71538371) is tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2F)n[nH]1.
What is the InChIKey of tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?
The InChIKey is ZVYFCJKYXGRVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O4/c1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5/h6-10H,1-5H3,(H,25,26)(H,22,23,24).
What are the key properties of tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?
tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate has a molecular weight of 443.44 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is sourced from PubChem (CID 71538371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).