N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine

C17H17N5O2 — CID 141341243

IUPACN-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine
SMILESCCCc1cc(-n2cccc2)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H17N5O2/c1-2-6-13-12-16(21-9-3-4-10-21)20-17(18-13)19-14-7-5-8-15(11-14)22(23)24/h3-5,7-12H,2,6H2,1H3,(H,18,19,20)
InChIKeyLMUTUQUAZOKWPZ-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.87
Rot. Bonds6

About N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine

N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine (PubChem CID 141341243) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine
PubChem CID141341243
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine
SMILESCCCc1cc(-n2cccc2)nc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H17N5O2/c1-2-6-13-12-16(21-9-3-4-10-21)20-17(18-13)19-14-7-5-8-15(11-14)22(23)24/h3-5,7-12H,2,6H2,1H3,(H,18,19,20)
InChIKeyLMUTUQUAZOKWPZ-UHFFFAOYSA-N
XLogP3.87
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 53418706
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763
4-N-[4-[3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 140625435
4-N-[4-(2-methylpiperazin-1-yl)-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
CID 134324541
2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4022449
[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
CID 174491507
1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103989
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide
CID 21371577
3-nitro-N-octan-4-ylaniline
CID 106026343
2-(3-nitrophenyl)-4-propyl-1,3-thiazole
CID 113239665
4-butyl-6-[3-(ethylamino)pyrrolidin-1-yl]-N-(4-fluoro-3-nitrophenyl)pyrimidin-2-amine;dihydrochloride
CID 121332076
4-N-(4-butyl-6-chloropyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
CID 140626273

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine?
The IUPAC name of N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine (CID 141341243) is N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine?
The canonical SMILES for N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine is CCCc1cc(-n2cccc2)nc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine?
The InChIKey is LMUTUQUAZOKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-2-6-13-12-16(21-9-3-4-10-21)20-17(18-13)19-14-7-5-8-15(11-14)22(23)24/h3-5,7-12H,2,6H2,1H3,(H,18,19,20).
What are the key properties of N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine?
N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine has a molecular weight of 323.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine is sourced from PubChem (CID 141341243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).