tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate

C20H24N4O6 — CID 168792520

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2cncnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O6/c1-19(2,3)29-17(25)23(18(26)30-20(4,5)6)15-8-7-13(9-16(15)24(27)28)14-10-21-12-22-11-14/h7-12H,1-6H3
InChIKeyFVODACSANPQUFL-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate (PubChem CID 168792520) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
PubChem CID168792520
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2cncnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O6/c1-19(2,3)29-17(25)23(18(26)30-20(4,5)6)15-8-7-13(9-16(15)24(27)28)14-10-21-12-22-11-14/h7-12H,1-6H3
InChIKeyFVODACSANPQUFL-UHFFFAOYSA-N
XLogP4.73
TPSA124.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.73
H-Bond Donors ≤ 50
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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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
tert-butyl N-[4-(2-hydroxyethyl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118034251
tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate
CID 140615442
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
tert-butyl N-[5-(4-fluoro-3-nitrophenyl)-1H-imidazol-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175863139
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
CID 154940364
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
CID 160578093
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[5-(4-nitrophenyl)-1H-imidazol-2-yl]carbamate
CID 175863126
tert-butyl N-[4-(2-hydroxyethyl)-3-nitronaphthalen-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 131869187
tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
CID 10644787
tert-butyl N-(2-methoxy-5-nitro-4-pyridinyl)-N-methylcarbamate
CID 178113661
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate (CID 168792520) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(-c2cncnc2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate?
The InChIKey is FVODACSANPQUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-19(2,3)29-17(25)23(18(26)30-20(4,5)6)15-8-7-13(9-16(15)24(27)28)14-10-21-12-22-11-14/h7-12H,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate has a molecular weight of 416.43 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-nitro-4-pyrimidin-5-ylphenyl)carbamate is sourced from PubChem (CID 168792520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).