tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate

C11H16ClN5O4 — CID 88992170

IUPACtert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN5O4/c1-11(2,3)21-10(18)14-5-4-13-8-7(17(19)20)6-15-9(12)16-8/h6H,4-5H2,1-3H3,(H,14,18)(H,13,15,16)
InChIKeyOEUOIBLFJPXDAK-UHFFFAOYSA-N
MW317.73 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate (PubChem CID 88992170) has the molecular formula C11H16ClN5O4 and a molecular weight of 317.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
PubChem CID88992170
Molecular FormulaC11H16ClN5O4
Molecular Weight317.73 g/mol
Exact Mass317.09
IUPAC Nametert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H16ClN5O4/c1-11(2,3)21-10(18)14-5-4-13-8-7(17(19)20)6-15-9(12)16-8/h6H,4-5H2,1-3H3,(H,14,18)(H,13,15,16)
InChIKeyOEUOIBLFJPXDAK-UHFFFAOYSA-N
XLogP1.97
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
2-[3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propoxy]ethanol
CID 106311255
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
CID 104626018
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]borinane-1-carboxylate
CID 159571364
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
1-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106149430
tert-butyl N-[1-[[2-(tert-butylamino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-2-yl]carbamate
CID 140821913
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
tert-butyl N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 102771164

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate (CID 88992170) is tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate?
The InChIKey is OEUOIBLFJPXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O4/c1-11(2,3)21-10(18)14-5-4-13-8-7(17(19)20)6-15-9(12)16-8/h6H,4-5H2,1-3H3,(H,14,18)(H,13,15,16).
What are the key properties of tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate has a molecular weight of 317.73 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 88992170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).