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

C18H25N7O3 — CID 3988110

IUPAC2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C18H25N7O3/c1-3-23-9-11-24(12-10-23)17-15(25(26)27)16(19)21-18(22-17)20-13-5-7-14(8-6-13)28-4-2/h5-8H,3-4,9-12H2,1-2H3,(H3,19,20,21,22)
InChIKeyRTGRXLSKHMPJJW-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.25
Rot. Bonds7

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

2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3988110) has the molecular formula C18H25N7O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID3988110
Molecular FormulaC18H25N7O3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(CC)CC3)n2)cc1
InChIInChI=1S/C18H25N7O3/c1-3-23-9-11-24(12-10-23)17-15(25(26)27)16(19)21-18(22-17)20-13-5-7-14(8-6-13)28-4-2/h5-8H,3-4,9-12H2,1-2H3,(H3,19,20,21,22)
InChIKeyRTGRXLSKHMPJJW-UHFFFAOYSA-N
XLogP2.25
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.25
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-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 3988110) is 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is CCOc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCN(CC)CC3)n2)cc1.
What is the InChIKey of 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is RTGRXLSKHMPJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3/c1-3-23-9-11-24(12-10-23)17-15(25(26)27)16(19)21-18(22-17)20-13-5-7-14(8-6-13)28-4-2/h5-8H,3-4,9-12H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(4-ethoxyphenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 387.44 g/mol, XLogP of 2.25, 7 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-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3988110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).