4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine

C16H27N5 — CID 80961487

IUPAC4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1cc(NC2CCN3CCCCC23)nc(C(C)C)n1
InChIInChI=1S/C16H27N5/c1-11(2)16-19-14(17-3)10-15(20-16)18-12-7-9-21-8-5-4-6-13(12)21/h10-13H,4-9H2,1-3H3,(H2,17,18,19,20)
InChIKeySHSKXNCGUAHKJI-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.68
Rot. Bonds4

About 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine

4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 80961487) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
PubChem CID80961487
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCNc1cc(NC2CCN3CCCCC23)nc(C(C)C)n1
InChIInChI=1S/C16H27N5/c1-11(2)16-19-14(17-3)10-15(20-16)18-12-7-9-21-8-5-4-6-13(12)21/h10-13H,4-9H2,1-3H3,(H2,17,18,19,20)
InChIKeySHSKXNCGUAHKJI-UHFFFAOYSA-N
XLogP2.68
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine (CID 80961487) is 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine is CNc1cc(NC2CCN3CCCCC23)nc(C(C)C)n1.
What is the InChIKey of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is SHSKXNCGUAHKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-11(2)16-19-14(17-3)10-15(20-16)18-12-7-9-21-8-5-4-6-13(12)21/h10-13H,4-9H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine?
4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 289.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-6-N-methyl-2-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 80961487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).