6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine

C15H22IN5 — CID 66300401

IUPAC6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2ccn(C)n2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H22IN5/c1-6-8-17-14-11(16)12(15(2,3)4)18-13(19-14)10-7-9-21(5)20-10/h7,9H,6,8H2,1-5H3,(H,17,18,19)
InChIKeyIKMKXKVFJDKPDC-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.60
Rot. Bonds4

About 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine

6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine (PubChem CID 66300401) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine
PubChem CID66300401
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine
SMILESCCCNc1nc(-c2ccn(C)n2)nc(C(C)(C)C)c1I
InChIInChI=1S/C15H22IN5/c1-6-8-17-14-11(16)12(15(2,3)4)18-13(19-14)10-7-9-21(5)20-10/h7,9H,6,8H2,1-5H3,(H,17,18,19)
InChIKeyIKMKXKVFJDKPDC-UHFFFAOYSA-N
XLogP3.60
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.60
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-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine (CID 66300401) is 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine is CCCNc1nc(-c2ccn(C)n2)nc(C(C)(C)C)c1I.
What is the InChIKey of 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine?
The InChIKey is IKMKXKVFJDKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN5/c1-6-8-17-14-11(16)12(15(2,3)4)18-13(19-14)10-7-9-21(5)20-10/h7,9H,6,8H2,1-5H3,(H,17,18,19).
What are the key properties of 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine?
6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine has a molecular weight of 399.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-iodo-2-(1-methylpyrazol-3-yl)-N-propylpyrimidin-4-amine is sourced from PubChem (CID 66300401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).