4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine

C28H28N6O2 — CID 11598168

IUPAC4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(CN4CCCC4CNc4ccccc4)c3)n2)c1
InChIInChI=1S/C28H28N6O2/c35-34(36)25-12-5-11-24(18-25)31-28-29-15-14-27(32-28)22-8-4-7-21(17-22)20-33-16-6-13-26(33)19-30-23-9-2-1-3-10-23/h1-5,7-12,14-15,17-18,26,30H,6,13,16,19-20H2,(H,29,31,32)
InChIKeyRJJBTAYRZULEFY-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.87
Rot. Bonds9

About 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine

4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine (PubChem CID 11598168) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
PubChem CID11598168
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(CN4CCCC4CNc4ccccc4)c3)n2)c1
InChIInChI=1S/C28H28N6O2/c35-34(36)25-12-5-11-24(18-25)31-28-29-15-14-27(32-28)22-8-4-7-21(17-22)20-33-16-6-13-26(33)19-30-23-9-2-1-3-10-23/h1-5,7-12,14-15,17-18,26,30H,6,13,16,19-20H2,(H,29,31,32)
InChIKeyRJJBTAYRZULEFY-UHFFFAOYSA-N
XLogP5.87
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine (CID 11598168) is 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine is O=[N+]([O-])c1cccc(Nc2nccc(-c3cccc(CN4CCCC4CNc4ccccc4)c3)n2)c1.
What is the InChIKey of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is RJJBTAYRZULEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c35-34(36)25-12-5-11-24(18-25)31-28-29-15-14-27(32-28)22-8-4-7-21(17-22)20-33-16-6-13-26(33)19-30-23-9-2-1-3-10-23/h1-5,7-12,14-15,17-18,26,30H,6,13,16,19-20H2,(H,29,31,32).
What are the key properties of 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine?
4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 480.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(anilinomethyl)pyrrolidin-1-yl]methyl]phenyl]-N-(3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 11598168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).