4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride

C15H21Cl3N6O2 — CID 11258778

IUPAC4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride
SMILESCNC1CCN(c2cc(-c3cccc([N+](=O)[O-])c3)nc(N)n2)C1.Cl.Cl.Cl
InChIInChI=1S/C15H18N6O2.3ClH/c1-17-11-5-6-20(9-11)14-8-13(18-15(16)19-14)10-3-2-4-12(7-10)21(22)23;;;/h2-4,7-8,11,17H,5-6,9H2,1H3,(H2,16,18,19);3*1H
InChIKeyGCZPAJUYLLHQGI-UHFFFAOYSA-N
MW423.73 g/mol
LogP2.70
Rot. Bonds4

About 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride

4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride (PubChem CID 11258778) has the molecular formula C15H21Cl3N6O2 and a molecular weight of 423.73 g/mol. Its IUPAC name is 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride.

Molecular Properties

Compound Name4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride
PubChem CID11258778
Molecular FormulaC15H21Cl3N6O2
Molecular Weight423.73 g/mol
Exact Mass422.08
IUPAC Name4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride
SMILESCNC1CCN(c2cc(-c3cccc([N+](=O)[O-])c3)nc(N)n2)C1.Cl.Cl.Cl
InChIInChI=1S/C15H18N6O2.3ClH/c1-17-11-5-6-20(9-11)14-8-13(18-15(16)19-14)10-3-2-4-12(7-10)21(22)23;;;/h2-4,7-8,11,17H,5-6,9H2,1H3,(H2,16,18,19);3*1H
InChIKeyGCZPAJUYLLHQGI-UHFFFAOYSA-N
XLogP2.70
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 52.70
H-Bond Donors ≤ 52
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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Related Compounds

4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-methylphenyl)pyrimidin-2-amine
CID 11280824
3-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]phenol
CID 11176891
4-(3-nitrophenyl)-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 142998023
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 159912281
4-[3-(methylamino)pyrrolidin-1-yl]-6-thiophen-2-ylpyrimidin-2-amine
CID 71427413
2-[2-amino-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]benzonitrile
CID 23069241
N-methyl-1-(6-nitroquinolin-2-yl)pyrrolidin-3-amine
CID 115300813
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6-propan-2-ylpyrimidin-2-amine
CID 53377888
4-[3-(methylamino)azetidin-1-yl]-6-(4-methylphenyl)pyrimidin-2-amine
CID 11184773
4-[5-(difluoromethyl)-1H-pyrazol-3-yl]-6-[3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 146487020
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
CID 115300843
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(2-methylcyclopropyl)pyrimidine-2,4-diamine
CID 24745834

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride?
The IUPAC name of 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride (CID 11258778) is 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride.
What is the SMILES notation for 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride?
The canonical SMILES for 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride is CNC1CCN(c2cc(-c3cccc([N+](=O)[O-])c3)nc(N)n2)C1.Cl.Cl.Cl.
What is the InChIKey of 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride?
The InChIKey is GCZPAJUYLLHQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2.3ClH/c1-17-11-5-6-20(9-11)14-8-13(18-15(16)19-14)10-3-2-4-12(7-10)21(22)23;;;/h2-4,7-8,11,17H,5-6,9H2,1H3,(H2,16,18,19);3*1H.
What are the key properties of 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride?
4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride has a molecular weight of 423.73 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)pyrrolidin-1-yl]-6-(3-nitrophenyl)pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 11258778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).