5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

C23H26N6O2 — CID 68912146

IUPAC5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3cccc([N+](=O)[O-])c3)c2)c(NCCCN2CCCC2)n1
InChIInChI=1S/C23H26N6O2/c24-23-26-16-21(22(27-23)25-10-5-13-28-11-1-2-12-28)19-8-3-6-17(14-19)18-7-4-9-20(15-18)29(30)31/h3-4,6-9,14-16H,1-2,5,10-13H2,(H3,24,25,26,27)
InChIKeyKHVNUERNEVRMRX-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.20
Rot. Bonds8

About 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine

5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68912146) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID68912146
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3cccc([N+](=O)[O-])c3)c2)c(NCCCN2CCCC2)n1
InChIInChI=1S/C23H26N6O2/c24-23-26-16-21(22(27-23)25-10-5-13-28-11-1-2-12-28)19-8-3-6-17(14-19)18-7-4-9-20(15-18)29(30)31/h3-4,6-9,14-16H,1-2,5,10-13H2,(H3,24,25,26,27)
InChIKeyKHVNUERNEVRMRX-UHFFFAOYSA-N
XLogP4.20
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.20
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

5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68911954
5-(3-fluorophenyl)-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68903360
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68919880
5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68920042
5-[3-(3-methylphenyl)phenyl]-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 68920820
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 142697986
5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 68862429
5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
CID 68914806
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 114044720
4-N-[3-(2,5-dihydropyrrol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68912029
4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68911721
4-N-[3-(4,5-dihydroimidazol-1-yl)propyl]-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68914823

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 68912146) is 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(-c3cccc([N+](=O)[O-])c3)c2)c(NCCCN2CCCC2)n1.
What is the InChIKey of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is KHVNUERNEVRMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c24-23-26-16-21(22(27-23)25-10-5-13-28-11-1-2-12-28)19-8-3-6-17(14-19)18-7-4-9-20(15-18)29(30)31/h3-4,6-9,14-16H,1-2,5,10-13H2,(H3,24,25,26,27).
What are the key properties of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine?
5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 418.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68912146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).