2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C15H24FN5 — CID 131896948

IUPAC2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC[C@@H]2CCCN3CCCC[C@H]23)ncc1F
InChIInChI=1S/C15H24FN5/c1-17-14-12(16)10-19-15(20-14)18-9-11-5-4-8-21-7-3-2-6-13(11)21/h10-11,13H,2-9H2,1H3,(H2,17,18,19,20)/t11-,13+/m0/s1
InChIKeyWWJVQTMXDNVPPA-WCQYABFASA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds4

About 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 131896948) has the molecular formula C15H24FN5 and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID131896948
Molecular FormulaC15H24FN5
Molecular Weight293.39 g/mol
Exact Mass293.20
IUPAC Name2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1nc(NC[C@@H]2CCCN3CCCC[C@H]23)ncc1F
InChIInChI=1S/C15H24FN5/c1-17-14-12(16)10-19-15(20-14)18-9-11-5-4-8-21-7-3-2-6-13(11)21/h10-11,13H,2-9H2,1H3,(H2,17,18,19,20)/t11-,13+/m0/s1
InChIKeyWWJVQTMXDNVPPA-WCQYABFASA-N
XLogP2.33
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 131896948) is 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CNc1nc(NC[C@@H]2CCCN3CCCC[C@H]23)ncc1F.
What is the InChIKey of 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is WWJVQTMXDNVPPA-WCQYABFASA-N. The full InChI is InChI=1S/C15H24FN5/c1-17-14-12(16)10-19-15(20-14)18-9-11-5-4-8-21-7-3-2-6-13(11)21/h10-11,13H,2-9H2,1H3,(H2,17,18,19,20)/t11-,13+/m0/s1.
What are the key properties of 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 293.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 131896948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).