2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

C17H23N7O3 — CID 3312436

IUPAC2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C17H23N7O3/c1-3-27-13-6-4-12(5-7-13)19-17-20-15(18)14(24(25)26)16(21-17)23-10-8-22(2)9-11-23/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyYWRJHDMAZAMQMJ-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.86
Rot. Bonds6

About 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3312436) has the molecular formula C17H23N7O3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID3312436
Molecular FormulaC17H23N7O3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C17H23N7O3/c1-3-27-13-6-4-12(5-7-13)19-17-20-15(18)14(24(25)26)16(21-17)23-10-8-22(2)9-11-23/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyYWRJHDMAZAMQMJ-UHFFFAOYSA-N
XLogP1.86
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 3312436) is 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is YWRJHDMAZAMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3/c1-3-27-13-6-4-12(5-7-13)19-17-20-15(18)14(24(25)26)16(21-17)23-10-8-22(2)9-11-23/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 373.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3312436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).