tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

C23H32N6O4 — CID 69060899

IUPACtert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cc3ccc(N)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32N6O4/c1-23(2,3)33-22(30)27-18-10-6-16(7-11-18)13-26-21-19(29(31)32)14-25-20(28-21)12-15-4-8-17(24)9-5-15/h4-5,8-9,14,16,18H,6-7,10-13,24H2,1-3H3,(H,27,30)(H,25,26,28)
InChIKeySTBJRHGTTMOLJC-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 69060899) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
PubChem CID69060899
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Nametert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cc3ccc(N)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32N6O4/c1-23(2,3)33-22(30)27-18-10-6-16(7-11-18)13-26-21-19(29(31)32)14-25-20(28-21)12-15-4-8-17(24)9-5-15/h4-5,8-9,14,16,18H,6-7,10-13,24H2,1-3H3,(H,27,30)(H,25,26,28)
InChIKeySTBJRHGTTMOLJC-UHFFFAOYSA-N
XLogP4.05
TPSA145.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (CID 69060899) is tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cc3ccc(N)cc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is STBJRHGTTMOLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-23(2,3)33-22(30)27-18-10-6-16(7-11-18)13-26-21-19(29(31)32)14-25-20(28-21)12-15-4-8-17(24)9-5-15/h4-5,8-9,14,16,18H,6-7,10-13,24H2,1-3H3,(H,27,30)(H,25,26,28).
What are the key properties of tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 456.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[2-[(4-aminophenyl)methyl]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 69060899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).