tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate

C22H28N6O4 — CID 144695472

IUPACtert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCc1ccc(Nc2nc(N[C@@H]3C[C@@]34CCN(C(=O)OC(C)(C)C)C4)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H28N6O4/c1-14-5-7-15(8-6-14)24-18-16(28(30)31)12-23-19(26-18)25-17-11-22(17)9-10-27(13-22)20(29)32-21(2,3)4/h5-8,12,17H,9-11,13H2,1-4H3,(H2,23,24,25,26)/t17-,22-/m1/s1
InChIKeyVIZXDUICDJCFAQ-VGOFRKELSA-N
MW440.50 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 144695472) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID144695472
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nametert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCc1ccc(Nc2nc(N[C@@H]3C[C@@]34CCN(C(=O)OC(C)(C)C)C4)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H28N6O4/c1-14-5-7-15(8-6-14)24-18-16(28(30)31)12-23-19(26-18)25-17-11-22(17)9-10-27(13-22)20(29)32-21(2,3)4/h5-8,12,17H,9-11,13H2,1-4H3,(H2,23,24,25,26)/t17-,22-/m1/s1
InChIKeyVIZXDUICDJCFAQ-VGOFRKELSA-N
XLogP4.25
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.25
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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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 158983650
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 178148027
CID 155524810
CID 155524810
tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169033337
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033408
tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134398023
tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-methoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazole-1-carboxylate;2-chloro-N-(4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 161489259

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate (CID 144695472) is tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate is Cc1ccc(Nc2nc(N[C@@H]3C[C@@]34CCN(C(=O)OC(C)(C)C)C4)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is VIZXDUICDJCFAQ-VGOFRKELSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-14-5-7-15(8-6-14)24-18-16(28(30)31)12-23-19(26-18)25-17-11-22(17)9-10-27(13-22)20(29)32-21(2,3)4/h5-8,12,17H,9-11,13H2,1-4H3,(H2,23,24,25,26)/t17-,22-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-[[4-(4-methylanilino)-5-nitropyrimidin-2-yl]amino]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 144695472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).