4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile

C24H30N10O2 — CID 90199074

About 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 90199074) has the molecular formula C24H30N10O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
• PubChem CID: 90199074
• Molecular Formula: C24H30N10O2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.26
• IUPAC Name: 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(Nc2ccc(OCCO)c(-n3cnnn3)c2)nc1NC[C@@H]1CCCN2CCCC[C@H]12
• InChI: InChI=1S/C24H30N10O2/c25-13-18-15-27-24(30-23(18)26-14-17-4-3-9-33-8-2-1-5-20(17)33)29-19-6-7-22(36-11-10-35)21(12-19)34-16-28-31-32-34/h6-7,12,15-17,20,35H,1-5,8-11,14H2,(H2,26,27,29,30)/t17-,20+/m0/s1
• InChIKey: WHNKPIXUGLPFOK-FXAWDEMLSA-N
• XLogP: 2.12
• TPSA: 149.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile (CID 90199074) is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile is N#Cc1cnc(Nc2ccc(OCCO)c(-n3cnnn3)c2)nc1NC[C@@H]1CCCN2CCCC[C@H]12.

What is the InChIKey of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

The InChIKey is WHNKPIXUGLPFOK-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H30N10O2/c25-13-18-15-27-24(30-23(18)26-14-17-4-3-9-33-8-2-1-5-20(17)33)29-19-6-7-22(36-11-10-35)21(12-19)34-16-28-31-32-34/h6-7,12,15-17,20,35H,1-5,8-11,14H2,(H2,26,27,29,30)/t17-,20+/m0/s1.

What are the key properties of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile?

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 490.57 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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]methylamino]-2-[4-(2-hydroxyethoxy)-3-(tetrazol-1-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90199074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).