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

C11H17N5O4 — CID 104626018

IUPACtert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N5O4/c1-11(2,3)20-10(17)13-5-4-12-9-14-6-8(7-15-9)16(18)19/h6-7H,4-5H2,1-3H3,(H,13,17)(H,12,14,15)
InChIKeyDADGADLTWDAVAH-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.32
Rot. Bonds5

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

tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate (PubChem CID 104626018) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
PubChem CID104626018
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Nametert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C11H17N5O4/c1-11(2,3)20-10(17)13-5-4-12-9-14-6-8(7-15-9)16(18)19/h6-7H,4-5H2,1-3H3,(H,13,17)(H,12,14,15)
InChIKeyDADGADLTWDAVAH-UHFFFAOYSA-N
XLogP1.32
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.32
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

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylate
CID 135268117
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tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
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tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
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tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
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tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
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tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
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4-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyrimidine-5-carboxylic acid
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ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
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tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
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2-[2-[(5-nitropyrimidin-2-yl)amino]ethoxy]ethanol
CID 62498634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate (CID 104626018) is tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate?
The InChIKey is DADGADLTWDAVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-11(2,3)20-10(17)13-5-4-12-9-14-6-8(7-15-9)16(18)19/h6-7H,4-5H2,1-3H3,(H,13,17)(H,12,14,15).
What are the key properties of tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate has a molecular weight of 283.29 g/mol, XLogP of 1.32, 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-[(5-nitropyrimidin-2-yl)amino]ethyl]carbamate is sourced from PubChem (CID 104626018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).