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

C22H25N7O2 — CID 68911954

IUPAC5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3cccc([N+](=O)[O-])c3)c2)c(NCCCN2CCCN2)n1
InChIInChI=1S/C22H25N7O2/c23-22-25-15-20(21(27-22)24-9-3-11-28-12-4-10-26-28)18-7-1-5-16(13-18)17-6-2-8-19(14-17)29(30)31/h1-2,5-8,13-15,26H,3-4,9-12H2,(H3,23,24,25,27)
InChIKeyVGLYIQCRHPWHBX-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.31
Rot. Bonds8

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

5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68911954) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID68911954
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3cccc([N+](=O)[O-])c3)c2)c(NCCCN2CCCN2)n1
InChIInChI=1S/C22H25N7O2/c23-22-25-15-20(21(27-22)24-9-3-11-28-12-4-10-26-28)18-7-1-5-16(13-18)17-6-2-8-19(14-17)29(30)31/h1-2,5-8,13-15,26H,3-4,9-12H2,(H3,23,24,25,27)
InChIKeyVGLYIQCRHPWHBX-UHFFFAOYSA-N
XLogP3.31
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 68912146
5-[3-[3-(dimethylamino)phenyl]phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 142697986
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
4-N-(3-imidazolidin-1-ylpropyl)-5-[3-(1H-indol-3-yl)phenyl]pyrimidine-2,4-diamine
CID 68911721
5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
CID 68914806
5-(3-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
CID 68862429
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-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
CID 68906432
5-(3-nitrophenyl)-4-pyridin-2-ylpyrimidin-2-amine
CID 91398479
2-N-[3-(3-nitrophenyl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798345
5-methyl-4-(3-nitrophenyl)pyrimidin-2-amine
CID 10331419

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 68911954) is 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(-c3cccc([N+](=O)[O-])c3)c2)c(NCCCN2CCCN2)n1.
What is the InChIKey of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is VGLYIQCRHPWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c23-22-25-15-20(21(27-22)24-9-3-11-28-12-4-10-26-28)18-7-1-5-16(13-18)17-6-2-8-19(14-17)29(30)31/h1-2,5-8,13-15,26H,3-4,9-12H2,(H3,23,24,25,27).
What are the key properties of 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine?
5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 419.49 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-nitrophenyl)phenyl]-4-N-(3-pyrazolidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68911954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).