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

C16H27N5 — CID 131892435

IUPAC2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1ccnc(NCC[C@@H]2CCCN3CCCC[C@H]23)n1
InChIInChI=1S/C16H27N5/c1-17-15-8-10-19-16(20-15)18-9-7-13-5-4-12-21-11-3-2-6-14(13)21/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,17,18,19,20)/t13-,14+/m0/s1
InChIKeyFIOIXQYDVBMIAY-UONOGXRCSA-N
MW289.43 g/mol
LogP2.58
Rot. Bonds5

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

2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 131892435) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID131892435
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCNc1ccnc(NCC[C@@H]2CCCN3CCCC[C@H]23)n1
InChIInChI=1S/C16H27N5/c1-17-15-8-10-19-16(20-15)18-9-7-13-5-4-12-21-11-3-2-6-14(13)21/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,17,18,19,20)/t13-,14+/m0/s1
InChIKeyFIOIXQYDVBMIAY-UONOGXRCSA-N
XLogP2.58
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine (CID 131892435) is 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine is CNc1ccnc(NCC[C@@H]2CCCN3CCCC[C@H]23)n1.
What is the InChIKey of 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is FIOIXQYDVBMIAY-UONOGXRCSA-N. The full InChI is InChI=1S/C16H27N5/c1-17-15-8-10-19-16(20-15)18-9-7-13-5-4-12-21-11-3-2-6-14(13)21/h8,10,13-14H,2-7,9,11-12H2,1H3,(H2,17,18,19,20)/t13-,14+/m0/s1.
What are the key properties of 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine?
2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 289.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 131892435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).