N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

C18H25N7 — CID 45229730

IUPACN-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCc1nccn1CCCNc1nccc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C18H25N7/c1-5-16-19-10-12-25(16)11-6-8-20-18-21-9-7-15(22-18)17-13(2)23-24(4)14(17)3/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,20,21,22)
InChIKeyKUMSQGGAEVBWJQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.76
Rot. Bonds7

About N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine

N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 45229730) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID45229730
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC NameN-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCc1nccn1CCCNc1nccc(-c2c(C)nn(C)c2C)n1
InChIInChI=1S/C18H25N7/c1-5-16-19-10-12-25(16)11-6-8-20-18-21-9-7-15(22-18)17-13(2)23-24(4)14(17)3/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,20,21,22)
InChIKeyKUMSQGGAEVBWJQ-UHFFFAOYSA-N
XLogP2.76
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine (CID 45229730) is N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is CCc1nccn1CCCNc1nccc(-c2c(C)nn(C)c2C)n1.
What is the InChIKey of N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is KUMSQGGAEVBWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-5-16-19-10-12-25(16)11-6-8-20-18-21-9-7-15(22-18)17-13(2)23-24(4)14(17)3/h7,9-10,12H,5-6,8,11H2,1-4H3,(H,20,21,22).
What are the key properties of N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine?
N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 339.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylimidazol-1-yl)propyl]-4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 45229730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).