6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine

C17H23N7O3 — CID 3807312

IUPAC6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(OC)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N7O3/c1-3-22-8-10-23(11-9-22)16-14(24(25)26)15(18)20-17(21-16)19-12-4-6-13(27-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyRDMRTPARSVXUNP-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.86
Rot. Bonds6

About 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine

6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3807312) has the molecular formula C17H23N7O3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID3807312
Molecular FormulaC17H23N7O3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(OC)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N7O3/c1-3-22-8-10-23(11-9-22)16-14(24(25)26)15(18)20-17(21-16)19-12-4-6-13(27-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyRDMRTPARSVXUNP-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 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine (CID 3807312) is 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine is CCN1CCN(c2nc(Nc3ccc(OC)cc3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is RDMRTPARSVXUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3/c1-3-22-8-10-23(11-9-22)16-14(24(25)26)15(18)20-17(21-16)19-12-4-6-13(27-2)7-5-12/h4-7H,3,8-11H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine?
6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-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 6-(4-ethylpiperazin-1-yl)-2-N-(4-methoxyphenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3807312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).