[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

C17H26N4O+2 — CID 8005238

IUPAC[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+]Cc1cc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C17H24N4O/c1-3-20-7-4-5-15(20)12-18-11-14-10-17(22)21-8-6-13(2)9-16(21)19-14/h6,8-10,15,18H,3-5,7,11-12H2,1-2H3/p+2/t15-/m1/s1
InChIKeyVHHCKOCETFGCDJ-OAHLLOKOSA-P
MW302.42 g/mol
LogP-0.87
Rot. Bonds5

About [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium

[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (PubChem CID 8005238) has the molecular formula C17H26N4O+2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
PubChem CID8005238
Molecular FormulaC17H26N4O+2
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium
SMILESCC[NH+]1CCC[C@@H]1C[NH2+]Cc1cc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C17H24N4O/c1-3-20-7-4-5-15(20)12-18-11-14-10-17(22)21-8-6-13(2)9-16(21)19-14/h6,8-10,15,18H,3-5,7,11-12H2,1-2H3/p+2/t15-/m1/s1
InChIKeyVHHCKOCETFGCDJ-OAHLLOKOSA-P
XLogP-0.87
TPSA55.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The IUPAC name of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium (CID 8005238) is [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium.
What is the SMILES notation for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The canonical SMILES for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is CC[NH+]1CCC[C@@H]1C[NH2+]Cc1cc(=O)n2ccc(C)cc2n1.
What is the InChIKey of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
The InChIKey is VHHCKOCETFGCDJ-OAHLLOKOSA-P. The full InChI is InChI=1S/C17H24N4O/c1-3-20-7-4-5-15(20)12-18-11-14-10-17(22)21-8-6-13(2)9-16(21)19-14/h6,8-10,15,18H,3-5,7,11-12H2,1-2H3/p+2/t15-/m1/s1.
What are the key properties of [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium?
[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium has a molecular weight of 302.42 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]azanium is sourced from PubChem (CID 8005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).