6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C15H26IN5 — CID 66301181

IUPAC6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCNc1nc(N2CCN(C)CC2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H26IN5/c1-6-17-13-11(16)12(15(2,3)4)18-14(19-13)21-9-7-20(5)8-10-21/h6-10H2,1-5H3,(H,17,18,19)
InChIKeyCLVJGHSXKRINBP-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.56
Rot. Bonds3

About 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 66301181) has the molecular formula C15H26IN5 and a molecular weight of 403.31 g/mol. Its IUPAC name is 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID66301181
Molecular FormulaC15H26IN5
Molecular Weight403.31 g/mol
Exact Mass403.12
IUPAC Name6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCNc1nc(N2CCN(C)CC2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H26IN5/c1-6-17-13-11(16)12(15(2,3)4)18-14(19-13)21-9-7-20(5)8-10-21/h6-10H2,1-5H3,(H,17,18,19)
InChIKeyCLVJGHSXKRINBP-UHFFFAOYSA-N
XLogP2.56
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 66301181) is 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CCNc1nc(N2CCN(C)CC2)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is CLVJGHSXKRINBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26IN5/c1-6-17-13-11(16)12(15(2,3)4)18-14(19-13)21-9-7-20(5)8-10-21/h6-10H2,1-5H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 403.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 66301181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).