N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine

C17H22N6O2 — CID 75469640

IUPACN-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESCC(C)(C)c1nccc(N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)n1
InChIInChI=1S/C17H22N6O2/c1-17(2,3)16-18-8-6-15(21-16)22-9-7-12(11-22)20-14-5-4-13(10-19-14)23(24)25/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,19,20)
InChIKeyYRGGPAHUAXMNCD-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.77
Rot. Bonds4

About N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine

N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine (PubChem CID 75469640) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine
PubChem CID75469640
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine
SMILESCC(C)(C)c1nccc(N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)n1
InChIInChI=1S/C17H22N6O2/c1-17(2,3)16-18-8-6-15(21-16)22-9-7-12(11-22)20-14-5-4-13(10-19-14)23(24)25/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,19,20)
InChIKeyYRGGPAHUAXMNCD-UHFFFAOYSA-N
XLogP2.77
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine (CID 75469640) is N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine is CC(C)(C)c1nccc(N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)n1.
What is the InChIKey of N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine?
The InChIKey is YRGGPAHUAXMNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-17(2,3)16-18-8-6-15(21-16)22-9-7-12(11-22)20-14-5-4-13(10-19-14)23(24)25/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,19,20).
What are the key properties of N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine?
N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine has a molecular weight of 342.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-5-nitropyridin-2-amine is sourced from PubChem (CID 75469640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).