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

C14H25N5 — CID 140677600

IUPAC4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(C[C@@H]2CCCN3CCCC[C@H]23)C=CN1
InChIInChI=1S/C14H25N5/c15-13-17-7-6-14(16,18-13)10-11-4-3-9-19-8-2-1-5-12(11)19/h6-7,11-12H,1-5,8-10,16H2,(H3,15,17,18)/t11-,12+,14?/m0/s1
InChIKeyQUMDPCIJCYTRBK-KTYPHDMWSA-N
MW263.39 g/mol
LogP0.73
Rot. Bonds2

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

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine (PubChem CID 140677600) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine
PubChem CID140677600
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(C[C@@H]2CCCN3CCCC[C@H]23)C=CN1
InChIInChI=1S/C14H25N5/c15-13-17-7-6-14(16,18-13)10-11-4-3-9-19-8-2-1-5-12(11)19/h6-7,11-12H,1-5,8-10,16H2,(H3,15,17,18)/t11-,12+,14?/m0/s1
InChIKeyQUMDPCIJCYTRBK-KTYPHDMWSA-N
XLogP0.73
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine (CID 140677600) is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine is NC1=NC(N)(C[C@@H]2CCCN3CCCC[C@H]23)C=CN1.
What is the InChIKey of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine?
The InChIKey is QUMDPCIJCYTRBK-KTYPHDMWSA-N. The full InChI is InChI=1S/C14H25N5/c15-13-17-7-6-14(16,18-13)10-11-4-3-9-19-8-2-1-5-12(11)19/h6-7,11-12H,1-5,8-10,16H2,(H3,15,17,18)/t11-,12+,14?/m0/s1.
What are the key properties of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine?
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine has a molecular weight of 263.39 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 140677600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).