ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate

C21H22N6O4 — CID 59312488

IUPACethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(N)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C21H22N6O4/c1-2-31-21(28)25-17-13-16(19(27(29)30)20(22)24-17)26(23)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2,23H2,1H3,(H3,22,24,25,28)
InChIKeyCNDNUXUYWOABGP-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.61
Rot. Bonds7

About ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 59312488) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID59312488
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Nameethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N(N)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C21H22N6O4/c1-2-31-21(28)25-17-13-16(19(27(29)30)20(22)24-17)26(23)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2,23H2,1H3,(H3,22,24,25,28)
InChIKeyCNDNUXUYWOABGP-UHFFFAOYSA-N
XLogP3.61
TPSA149.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
CID 14530471
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[6-amino-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 5270473
ethyl N-[6-amino-4-[[(1Z,2R)-1-hydroxyimino-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 92529419
ethyl N-[2-amino-6-(methylamino)-3-nitro-4-pyridinyl]-N-benzylcarbamate;methanamine
CID 160966999
ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
CID 58732603
[6-amino-4-(1-hydroxy-1-phenylpropan-2-yl)-5-nitro-2-pyridinyl]carbamic acid
CID 70358675
ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate
CID 5277394
ethyl N-[2-amino-6-[(2-hydroxy-1,2-diphenylethyl)amino]-3-pyridinyl]carbamate
CID 110179116
ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 10475160
ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 59302656
ethyl N-(2-amino-6-bromo-3-nitro-4-pyridinyl)-N-benzylcarbamate
CID 86614485

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate (CID 59312488) is ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N(N)C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is CNDNUXUYWOABGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-2-31-21(28)25-17-13-16(19(27(29)30)20(22)24-17)26(23)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,18H,2,23H2,1H3,(H3,22,24,25,28).
What are the key properties of ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 422.45 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 59312488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).