3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine

C17H26FN6+ — CID 69252046

IUPAC3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine
SMILESCCN1CCN(c2ccc([N+]3(C)C=NC(N)=CC3N)cc2F)CC1
InChIInChI=1S/C17H26FN6/c1-3-22-6-8-23(9-7-22)15-5-4-13(10-14(15)18)24(2)12-21-16(19)11-17(24)20/h4-5,10-12,17H,3,6-9,19-20H2,1-2H3/q+1
InChIKeyIWTPGVUWYUEONM-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.03
Rot. Bonds3

About 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine

3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine (PubChem CID 69252046) has the molecular formula C17H26FN6+ and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine
PubChem CID69252046
Molecular FormulaC17H26FN6+
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine
SMILESCCN1CCN(c2ccc([N+]3(C)C=NC(N)=CC3N)cc2F)CC1
InChIInChI=1S/C17H26FN6/c1-3-22-6-8-23(9-7-22)15-5-4-13(10-14(15)18)24(2)12-21-16(19)11-17(24)20/h4-5,10-12,17H,3,6-9,19-20H2,1-2H3/q+1
InChIKeyIWTPGVUWYUEONM-UHFFFAOYSA-N
XLogP1.03
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine (CID 69252046) is 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine is CCN1CCN(c2ccc([N+]3(C)C=NC(N)=CC3N)cc2F)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine?
The InChIKey is IWTPGVUWYUEONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN6/c1-3-22-6-8-23(9-7-22)15-5-4-13(10-14(15)18)24(2)12-21-16(19)11-17(24)20/h4-5,10-12,17H,3,6-9,19-20H2,1-2H3/q+1.
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine?
3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine has a molecular weight of 333.44 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-methyl-4H-pyrimidin-3-ium-4,6-diamine is sourced from PubChem (CID 69252046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).